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Chemical ID: 6511289

CCN(CC)CCCC(C)N(Cc1ccc(cc1)OC)C(=O)c2ccc(cc2)[N+](=O)[O-]

Chemical ID:

6511289

Name [?]:

N-(4-diethylamino-1-methyl-butyl)-N-[(4-methoxyphenyl)methyl]-4-nitro-benzamide

SMILES [?]:

CCN(CC)CCCC(C)N(Cc1ccc(cc1)OC)C(=O)c2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H33N3O4/c1-5-25(6-2)17-7-8-19(3)26(18-20-9-15-23(31-4)16-10-20)24(28)21-11-13-22(14-12-21)27(29)30/h9-16,19H,5-8,17-18H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,5,10,20,2,4,7,8,14,18,24,28,25,27,15,17,6,12,9,13,23,26,16,21,3,11,29,22,30,31,19/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)(29,30)/CRV:27.5/rA:31cCCNCCCCCCCNCCCCCCCOCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₃N₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	7.19255
Area:	657.754
Solvation:	-9.2513
Coulombic:	-42.5243

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	427.537
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.84
LogP (Chemaxon):	4.25

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