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Chemical ID: 7439299

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4ccncc4

Chemical ID:

7439299

Name [?]:

(4-benzyloxyphenyl)-[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(4-pyridyl)pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4ccncc4

InChi [?]:

InChI=1/C28H29N3O4/c1-30(2)17-6-18-31-25(21-13-15-29-16-14-21)24(27(33)28(31)34)26(32)22-9-11-23(12-10-22)35-19-20-7-4-3-5-8-20/h3-5,7-16,25,32H,6,17-19H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,22,21,23,5,20,24,12,16,13,15,31,35,32,34,4,6,18,19,30,11,14,9,8,10,26,28,33,2,7,25,27,29,17/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:35cCN+CCCCNCCCCCCCCCOCCCCCCCO-COCOCCCNCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;d20;s21;d22;d19s23;s10;s9;d26;s7s26;d28;s8;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₃O₄
All Atoms:	64
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.7899
Area:	704.312
Solvation:	-59.3977
Coulombic:	-14.8952

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	471.548
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.14
LogP (Chemaxon):	-1.04

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value