Chemical ID: 7449732

CC[NH+](CC)CCCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4ccc(cc4)C(=O)OC
Chemical ID:
7449732
Name [?]:
[1-(3-diethylammoniopropyl)-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)CCCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C28H32N2O7/c1-4-29(5-2)13-6-14-30-24(18-7-9-19(10-8-18)28(34)35-3)23(26(32)27(30)33)25(31)20-11-12-21-22(17-20)37-16-15-36-21/h7-12,17,24,31H,4-6,13-16H2,1-3H3
InChi Info:
AuxInfo=1/1/N:1,5,37,2,4,7,29,33,30,32,14,15,6,8,21,20,18,28,31,13,16,17,11,10,12,24,26,34,3,9,23,25,27,35,36,22,19/E:(1,2)(4,5)(7,8)(9,10)/rA:37cCCN+CCCCCNCCCCCCCCCOCCOO-COCOCCCCCCCOOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;s12;s11;d24;s9s24;d26;s10;s28;d29;s30;d31;d28s32;s31;d34;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H32N2O7
All Atoms:69
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:-39.7178
Area:711.335
Solvation:-57.5012
Coulombic:-39.4843
Bond Count [?]
All:40
Single:30
Double:10
Rotors:10
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:508.563
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:3.17
LogP (Chemaxon):-1.99

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