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Chemical ID: 5917027

CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2ccc(s2)C)C(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5917027

Name [?]:

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

SMILES [?]:

CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2ccc(s2)C)C(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C27H31N3O5S/c1-3-35-16-8-15-28(27(32)23-11-7-12-24(17-23)30(33)34)20-26(31)29(18-22-9-5-4-6-10-22)19-25-14-13-21(2)36-25/h4-7,9-14,17H,3,8,15-16,18-20H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,16,15,17,30,5,14,18,29,31,22,21,6,4,33,12,19,8,23,13,28,32,20,9,26,7,11,34,10,27,35,36,3,24/E:(5,6)(9,10)(33,34)/CRV:30.5/rA:36nCCOCCCNCCONCCCCCCCCCCCCSCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;s20s23;s23;s7;d26;s26;s28;d29;s30;d31;d28s32;s32;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁N₃O₅S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	7.81401
Area:	757.134
Solvation:	-11.1143
Coulombic:	-54.2256

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	509.618
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.58
LogP (Chemaxon):	3.51

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