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Chemical ID: 5677714

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)C)[O-])C(=O)C1=O)c3ccccc3

Chemical ID:

5677714

Name [?]:

[1-(2-diethylammonioethyl)-4,5-dioxo-2-phenyl-pyrrolidin-3-ylidene]-(p-tolyl)methanolate

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)C)[O-])C(=O)C1=O)c3ccccc3

InChi [?]:

InChI=1/C24H28N2O3/c1-4-25(5-2)15-16-26-21(18-9-7-6-8-10-18)20(23(28)24(26)29)22(27)19-13-11-17(3)12-14-19/h6-14,21,27H,4-5,15-16H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,5,18,2,4,27,26,28,25,29,14,16,13,17,6,7,15,24,12,10,9,11,20,22,3,8,19,21,23/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:29cCCN+CCCCNCCCCCCCCCCO-COCOCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s11;s10;d20;s8s20;d22;s9;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₂O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-39.2753
Area:	581.136
Solvation:	-53.8037
Coulombic:	-5.20054

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	392.491
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.69
LogP (Chemaxon):	0.34

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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