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Chemical ID: 7184841

CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CC[NH+]4CCOCC4)O

Chemical ID:

7184841

Name [?]:

3-hydroxy-5-(2-methoxyphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4-(4-propoxybenzoyl)-5H-pyrrol-2-one

SMILES [?]:

CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CC[NH+]4CCOCC4)O

InChi [?]:

InChI=1/C27H32N2O6/c1-3-16-35-20-10-8-19(9-11-20)25(30)23-24(21-6-4-5-7-22(21)33-2)29(27(32)26(23)31)13-12-28-14-17-34-18-15-28/h4-11,24,31H,3,12-18H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,26,2,21,22,20,23,7,9,6,10,28,27,30,34,3,31,33,8,5,19,24,13,18,11,14,15,29,17,12,35,16,25,32,4/E:(8,9)(10,11)(14,15)(17,18)/rA:35cCCCOCCCCCCCOCCCONCCCCCCCOCCCN+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;s24;s25;s17;s27;s28;s29;s30;s31;s32;s29s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₂O₆₊
All Atoms:	68
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.4391
Area:	707.576
Solvation:	-38.1285
Coulombic:	-33.5293

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	481.561
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.26
LogP (Chemaxon):	0.77

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