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Chemical ID: 7446469

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4ccncc4

Chemical ID:

7446469

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4ccncc4

InChi [?]:

InChI=1/C29H31N3O4/c1-3-31(4-2)18-19-32-26(22-14-16-30-17-15-22)25(28(34)29(32)35)27(33)23-10-12-24(13-11-23)36-20-21-8-6-5-7-9-21/h5-17,26,33H,3-4,18-20H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,5,2,4,23,22,24,21,25,13,17,14,16,32,36,33,35,6,7,19,20,31,12,15,10,9,11,27,29,34,3,8,26,28,30,18/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:36cCCN+CCCCNCCCCCCCCCOCCCCCCCO-COCOCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;d21;s22;d23;d20s24;s11;s10;d27;s8s27;d29;s9;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₁N₃O₄
All Atoms:	67
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-37.6838
Area:	710.174
Solvation:	-55.4382
Coulombic:	-17.0911

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	485.574
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.63
LogP (Chemaxon):	-0.09

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