Chemical ID: 7438977

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4)Cl)[O-]
Chemical ID:
7438977
Name [?]:
[2-(4-chlorophenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isopropoxyphenyl)-methanolate
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4)Cl)[O-]
InChi [?]:
InChI=1/C27H31ClN2O5/c1-18(2)35-22-10-6-20(7-11-22)25(31)23-24(19-4-8-21(28)9-5-19)30(27(33)26(23)32)13-3-12-29-14-16-34-17-15-29/h4-11,18,24,31H,3,12-17H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,20,29,33,7,9,30,32,6,10,21,19,23,27,24,26,2,28,8,31,5,12,13,11,17,15,34,22,14,35,18,16,25,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:35cCCCOCCCCCCCCCNCOCOCCCN+CCOCCCCCCCCClO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s24;s25;s22s26;s13;s28;d29;s30;d31;d28s32;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H31ClN2O5
All Atoms:66
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:-40.6176
Area:719.604
Solvation:-58.6077
Coulombic:-17.2677
Bond Count [?]
All:38
Single:29
Double:9
Rotors:8
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:498.998
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.79
LogP (Chemaxon):0.75

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