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Chemical ID: 7184775

CCCOc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(c(c3)OC)OC

Chemical ID:

7184775

Name [?]:

2-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-3-(4-propoxybenzoyl)-pyrrolidin-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

CCCOc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C26H32N2O6/c1-6-15-34-19-10-7-17(8-11-19)24(29)22-23(18-9-12-20(32-4)21(16-18)33-5)28(14-13-27(2)3)26(31)25(22)30/h7-12,16,22-23H,6,13-15H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,23,24,34,32,2,7,9,26,6,10,27,21,20,3,30,8,25,5,28,29,13,14,11,18,16,22,15,12,19,17,33,31,4/E:(2,3)(7,8)(10,11)/rA:34cCCCOCCCCCCCOCCNCOCOCCN+CCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s22;s14;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₂O₆₊
All Atoms:	67
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	-26.0847
Area:	694.979
Solvation:	-43.4592
Coulombic:	-20.4902

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	469.55
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.12
LogP (Chemaxon):	2.88

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value