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Chemical ID: 4264678

c1ccc(cc1)CN(CCn2c3ccc(cc3c4c2C(=O)CCC4)[N+](=O)[O-])Cc5ccccc5

Chemical ID:

4264678

Name [?]:

9-(2-dibenzylaminoethyl)-6-nitro-3,4-dihydro-2H-carbazol-1-one

SMILES [?]:

c1ccc(cc1)CN(CCn2c3ccc(cc3c4c2C(=O)CCC4)[N+](=O)[O-])Cc5ccccc5

InChi [?]:

InChI=1/C28H27N3O3/c32-27-13-7-12-24-25-18-23(31(33)34)14-15-26(25)30(28(24)27)17-16-29(19-21-8-3-1-4-9-21)20-22-10-5-2-6-11-22/h1-6,8-11,14-15,18H,7,12-13,16-17,19-20H2

InChi Info:

AuxInfo=1/0/N:1,32,2,6,31,33,23,3,5,30,34,24,22,14,13,9,10,16,7,28,4,29,15,18,17,12,20,19,8,11,25,21,26,27/E:(1,2)(3,4,5,6)(8,9,10,11)(19,20)(21,22)(33,34)/CRV:31.5/rA:34nCCCCCCCNCCNCCCCCCCCCOCCCN+OO-CCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s11d18;s19;d20;s20;s22;s18s23;s15;d25;s25;s8;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇N₃O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.02371
Area:	679.738
Solvation:	-8.96974
Coulombic:	-33.3493

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	453.532
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.33
LogP (Chemaxon):	5.84

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