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Chemical ID: 5668744

Cc1cccn2c1nc(c2C(=C3C(N(C(=O)C3=O)CC[NH+](C)C)c4ccc(cc4)N(=O)=O)[O-])C

Chemical ID:

5668744

Name [?]:

[1-(2-dimethylammonioethyl)-2-(4-nitrophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(5,8-dimethyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-methanolate

SMILES [?]:

Cc1cccn2c1nc(c2C(=C3C(N(C(=O)C3=O)CC[NH+](C)C)c4ccc(cc4)N(=O)=O)[O-])C

InChi [?]:

InChI=1/C24H25N5O5/c1-14-6-5-11-27-19(15(2)25-23(14)27)21(30)18-20(16-7-9-17(10-8-16)29(33)34)28(13-12-26(3)4)24(32)22(18)31/h5-11,20,30H,12-13H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,34,22,23,4,3,25,29,26,28,5,20,19,2,9,24,27,12,10,13,11,17,7,15,8,21,6,14,30,33,18,16,31,32/E:(3,4)(7,8)(9,10)(33,34)/CRV:29.5/rA:34cCCCCCNCNCCCCCNCOCOCCN+CCCCCCCCNOOO-C/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s21;s13;s24;d25;s26;d27;d24s28;s27;d30;d30;s11;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅N₅O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-45.2213
Area:	647.354
Solvation:	-61.4052
Coulombic:	-25.3536

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	463.486
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	1.66
LogP (Chemaxon):	-0.72

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value