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Chemical ID: 7184491

CCCOc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccncc3

Chemical ID:

7184491

Name [?]:

3-[2,3-dioxo-4-(4-propoxybenzoyl)-5-(4-pyridyl)pyrrolidin-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

CCCOc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccncc3

InChi [?]:

InChI=1/C24H29N3O4/c1-4-16-31-19-8-6-18(7-9-19)22(28)20-21(17-10-12-25-13-11-17)27(24(30)23(20)29)15-5-14-26(2)3/h6-13,20-21H,4-5,14-16H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,24,25,2,21,7,9,6,10,27,31,28,30,22,20,3,26,8,5,13,14,11,18,16,29,23,15,12,19,17,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:31cCCCOCCCCCCCOCCNCOCOCCCN+CCCCCNCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s23;s23;s14;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₀N₃O₄₊
All Atoms:	61
Heavy Atoms:	31
Chiral Atoms:	2

ZAP Information [?]

Total:	-23.0181
Area:	662.91
Solvation:	-39.5909
Coulombic:	-12.6852

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.513
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.66
LogP (Chemaxon):	1.84

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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