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Chemical ID: 5709582

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccnc3)[O-]

Chemical ID:

5709582

Name [?]:

[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-(4-isopropoxyphenyl)-methanolate

SMILES [?]:

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccnc3)[O-]

InChi [?]:

InChI=1/C24H29N3O4/c1-16(2)31-19-10-8-17(9-11-19)22(28)20-21(18-7-5-12-25-15-18)27(24(30)23(20)29)14-6-13-26(3)4/h5,7-12,15-16,21,28H,6,13-14H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,3,23,24,27,20,26,7,9,6,10,28,21,19,30,2,8,25,5,12,13,11,17,15,29,22,14,31,18,16,4/E:(1,2)(3,4)(8,9)(10,11)/rA:31cCCCOCCCCCCCCCNCOCOCCCN+CCCCCCNCO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s22;s13;s25;d26;s27;d28;d25s29;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.484
Area:	640.917
Solvation:	-57.5069
Coulombic:	-14.9287

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	423.505
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.31
LogP (Chemaxon):	-2.01

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

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

Chemical Mix	Source	External ID	Descriptor	Value