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Chemical ID: 7200873

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccccc3)CCC[NH+](C)C)O

Chemical ID:

7200873

Name [?]:

3-[3-hydroxy-4-(2-methyl-4-propoxy-benzoyl)-2-oxo-5-phenyl-5H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccccc3)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C26H32N2O4/c1-5-16-32-20-12-13-21(18(2)17-20)24(29)22-23(19-10-7-6-8-11-19)28(26(31)25(22)30)15-9-14-27(3)4/h6-8,10-13,17,23,30H,5,9,14-16H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,11,30,31,2,23,22,24,27,21,25,6,7,28,26,3,10,9,20,5,8,14,19,12,15,16,29,18,13,32,17,4/E:(3,4)(7,8)(10,11)/rA:32cCCCOCCCCCCCCOCCCONCCCCCCCCCCN+CCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;s28;s29;s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₂O₄₊
All Atoms:	65
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.5389
Area:	663.34
Solvation:	-37.1224
Coulombic:	-20.6796

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	437.551
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.54
LogP (Chemaxon):	0.45

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value