N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine

C24H40N6O2S — CID 142401900

IUPACN'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine
SMILESCCCC(CC)NCCCNCCCCn1cnc(CCNSc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C24H40N6O2S/c1-3-10-21(4-2)26-16-9-15-25-14-7-8-18-29-19-22(27-20-29)13-17-28-33-24-12-6-5-11-23(24)30(31)32/h5-6,11-12,19-21,25-26,28H,3-4,7-10,13-18H2,1-2H3
InChIKeyXKJGRERXIMKPFO-UHFFFAOYSA-N
MW476.69 g/mol
LogP4.56
Rot. Bonds19

About N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine

N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine (PubChem CID 142401900) has the molecular formula C24H40N6O2S and a molecular weight of 476.69 g/mol. Its IUPAC name is N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine
PubChem CID142401900
Molecular FormulaC24H40N6O2S
Molecular Weight476.69 g/mol
Exact Mass476.29
IUPAC NameN'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine
SMILESCCCC(CC)NCCCNCCCCn1cnc(CCNSc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C24H40N6O2S/c1-3-10-21(4-2)26-16-9-15-25-14-7-8-18-29-19-22(27-20-29)13-17-28-33-24-12-6-5-11-23(24)30(31)32/h5-6,11-12,19-21,25-26,28H,3-4,7-10,13-18H2,1-2H3
InChIKeyXKJGRERXIMKPFO-UHFFFAOYSA-N
XLogP4.56
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.69
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine
CID 145051848
N-[2-(2-nitrophenyl)ethyl]pentan-3-amine
CID 55145860
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861
3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine
CID 64612360
N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine
CID 61387463
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 106721326
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
N-ethyl-2-[1-(2-phenylethyl)imidazol-4-yl]ethanamine
CID 79985012
N-[2-(1-benzylimidazol-4-yl)ethyl]propan-1-amine
CID 79985350
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231
1-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64653540
1-hexyl-4-nitroimidazole
CID 26793694

Frequently Asked Questions

What is the IUPAC name of N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine?
The IUPAC name of N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine (CID 142401900) is N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine.
What is the SMILES notation for N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine?
The canonical SMILES for N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine is CCCC(CC)NCCCNCCCCn1cnc(CCNSc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine?
The InChIKey is XKJGRERXIMKPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O2S/c1-3-10-21(4-2)26-16-9-15-25-14-7-8-18-29-19-22(27-20-29)13-17-28-33-24-12-6-5-11-23(24)30(31)32/h5-6,11-12,19-21,25-26,28H,3-4,7-10,13-18H2,1-2H3.
What are the key properties of N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine?
N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine has a molecular weight of 476.69 g/mol, XLogP of 4.56, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hexan-3-yl-N-[4-[4-[2-[(2-nitrophenyl)sulfanylamino]ethyl]imidazol-1-yl]butyl]propane-1,3-diamine is sourced from PubChem (CID 142401900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).