N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine

C17H31N7O4 — CID 54198381

IUPACN'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine
SMILESCC(N=O)C(C)(C)NCCCNC(C)(C)C(CCn1ccnc1[N+](=O)[O-])N=O
InChIInChI=1S/C17H31N7O4/c1-13(21-25)16(2,3)19-8-6-9-20-17(4,5)14(22-26)7-11-23-12-10-18-15(23)24(27)28/h10,12-14,19-20H,6-9,11H2,1-5H3
InChIKeyPNLUJLDXLCKENZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.60
Rot. Bonds14

About N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine

N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine (PubChem CID 54198381) has the molecular formula C17H31N7O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine
PubChem CID54198381
Molecular FormulaC17H31N7O4
Molecular Weight397.48 g/mol
Exact Mass397.24
IUPAC NameN'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine
SMILESCC(N=O)C(C)(C)NCCCNC(C)(C)C(CCn1ccnc1[N+](=O)[O-])N=O
InChIInChI=1S/C17H31N7O4/c1-13(21-25)16(2,3)19-8-6-9-20-17(4,5)14(22-26)7-11-23-12-10-18-15(23)24(27)28/h10,12-14,19-20H,6-9,11H2,1-5H3
InChIKeyPNLUJLDXLCKENZ-UHFFFAOYSA-N
XLogP2.60
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine
CID 54045526
2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine
CID 164724280
N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine
CID 85115533
N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 151870580
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate
CID 66898323
1-ethyl-2-nitroimidazole
CID 19802537
N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide
CID 72712919
1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
CID 14621569
tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 18929152
1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14621580
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
2-nitro-1-pent-3-ynylimidazole
CID 89320672

Frequently Asked Questions

What is the IUPAC name of N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine?
The IUPAC name of N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine (CID 54198381) is N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine is CC(N=O)C(C)(C)NCCCNC(C)(C)C(CCn1ccnc1[N+](=O)[O-])N=O.
What is the InChIKey of N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine?
The InChIKey is PNLUJLDXLCKENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O4/c1-13(21-25)16(2,3)19-8-6-9-20-17(4,5)14(22-26)7-11-23-12-10-18-15(23)24(27)28/h10,12-14,19-20H,6-9,11H2,1-5H3.
What are the key properties of N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine?
N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine has a molecular weight of 397.48 g/mol, XLogP of 2.60, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine is sourced from PubChem (CID 54198381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).