Chemical ID: 7184568

CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Cl)CCC[NH+]4CCOCC4)O
Chemical ID:
7184568
Name [?]:
5-(4-chlorophenyl)-3-hydroxy-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Cl)CCC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C27H31ClN2O5/c1-2-16-35-22-10-6-20(7-11-22)25(31)23-24(19-4-8-21(28)9-5-19)30(27(33)26(23)32)13-3-12-29-14-17-34-18-15-29/h4-11,24,32H,2-3,12-18H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,27,20,24,7,9,21,23,6,10,28,26,30,34,3,31,33,19,8,22,5,13,18,11,14,15,25,29,17,12,35,16,32,4/E:(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/rA:35cCCCOCCCCCCCOCCCONCCCCCCCClCCCN+CCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s29;s30;s31;s32;s29s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H32ClN2O5+
All Atoms:67
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:-20.1686
Area:731.055
Solvation:-38.445
Coulombic:-26.2706
Bond Count [?]
All:38
Single:29
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:500.006
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:4.33
LogP (Chemaxon):0.98

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Descriptor Annotations

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