ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7196110

CCn1c(ccn1)C[NH+](C)CC2=C(C(NC(=O)N2)c3ccc(c(c3)COC)OC)C(=O)OCC

Chemical ID:

7196110

Name [?]:

[5-ethoxycarbonyl-6-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxo-3,6-dihydro-1H-pyrimidin-4-yl]methyl-[(2-ethylpyrazol-3-yl)methyl]-methyl-ammonium

SMILES [?]:

CCn1c(ccn1)C[NH+](C)CC2=C(C(NC(=O)N2)c3ccc(c(c3)COC)OC)C(=O)OCC

InChi [?]:

InChI=1/C24H33N5O5/c1-6-29-18(10-11-25-29)13-28(3)14-19-21(23(30)34-7-2)22(27-24(31)26-19)16-8-9-20(33-5)17(12-16)15-32-4/h8-12,22H,6-7,13-15H2,1-5H3,(H2,26,27,31)/p+1

InChi Info:

AuxInfo=1/1/N:1,34,10,27,29,2,33,20,21,5,6,24,8,11,25,19,23,4,12,22,13,14,30,16,7,18,15,9,3,31,17,26,28,32/rA:34cCCNCCCNCN+CCCCCNCONCCCCCCCOCOCCOOCC/rB:s1;s2;s3;d4;s5;s3d6;s4;s8;s9;s9;s11;d12;s13;s14;s15;d16;s12s16;s14;s19;d20;s21;d22;d19s23;s23;s25;s26;s22;s28;s13;d30;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₄N₅O₅₊
All Atoms:	68
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	-18.7488
Area:	710.126
Solvation:	-36.502
Coulombic:	-38.3619

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	472.557
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	1.2
LogP (Chemaxon):	-0.15

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value