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Chemical ID: 7449396

CC[NH+](CC)CCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4ccc(cc4)C(=O)OC

Chemical ID:

7449396

Name [?]:

[1-(2-diethylammonioethyl)-2-(4-methoxycarbonylphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)methanolate

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4ccc(cc4)C(=O)OC

InChi [?]:

InChI=1/C27H30N2O7/c1-4-28(5-2)12-13-29-23(17-6-8-18(9-7-17)27(33)34-3)22(25(31)26(29)32)24(30)19-10-11-20-21(16-19)36-15-14-35-20/h6-11,16,23,30H,4-5,12-15H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,5,36,2,4,28,32,29,31,13,14,6,7,20,19,17,27,30,12,15,16,10,9,11,23,25,33,3,8,22,24,26,34,35,21,18/E:(1,2)(4,5)(6,7)(8,9)/rA:36cCCN+CCCCNCCCCCCCCCOCCOO-COCOCCCCCCCOOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;s11;s10;d23;s8s23;d25;s9;s27;d28;s29;d30;d27s31;s30;d33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₀N₂O₇
All Atoms:	66
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.5832
Area:	686.173
Solvation:	-55.7375
Coulombic:	-40.4384

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	494.536
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	2.81
LogP (Chemaxon):	-1.56

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value