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Chemical ID: 7450578

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4cccnc4

Chemical ID:

7450578

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4cccnc4

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,5,2,4,23,22,24,33,21,25,32,13,17,14,16,34,6,7,36,19,20,12,31,15,10,9,11,27,29,35,3,8,26,28,30,18/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)/rA:36cCCN+CCCCNCCCCCCCCCOCCCCCCCO-COCOCCCCNC/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:	None

ZAP Information [?]

Total:	-37.4773
Area:	709.356
Solvation:	-55.2112
Coulombic:	-17.4631

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	10
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.63
LogP (Chemaxon):	None

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