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Chemical ID: 5916402

Cc1ccc(s1)CN(Cc2ccccc2)C(=O)CN(CCCOC)C(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5916402

Name [?]:

N-[[benzyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-methoxypropyl)-3-nitro-benzamide

SMILES [?]:

Cc1ccc(s1)CN(Cc2ccccc2)C(=O)CN(CCCOC)C(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H29N3O5S/c1-20-12-13-24(35-20)18-28(17-21-8-4-3-5-9-21)25(30)19-27(14-7-15-34-2)26(31)22-10-6-11-23(16-22)29(32)33/h3-6,8-13,16H,7,14-15,17-19H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,13,12,14,29,21,11,15,28,30,3,4,20,22,32,9,7,18,2,10,27,31,5,16,25,19,8,33,17,26,34,35,23,6/E:(4,5)(8,9)(32,33)/CRV:29.5/rA:35nCCCCCSCNCCCCCCCCOCNCCCOCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s22;s23;s19;d25;s25;s27;d28;s29;d30;d27s31;s31;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₃O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.9522
Area:	718.907
Solvation:	-11.0205
Coulombic:	-54.0967

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	495.592
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.15
LogP (Chemaxon):	3.17

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