N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine

C17H31N7O4 — CID 123871577

IUPACN'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine
SMILESCC(N=O)C(C)(C)NCCCCNC(C)(C)C(Cn1ccnc1[N+](=O)[O-])N=O
InChIInChI=1S/C17H31N7O4/c1-13(21-25)16(2,3)19-8-6-7-9-20-17(4,5)14(22-26)12-23-11-10-18-15(23)24(27)28/h10-11,13-14,19-20H,6-9,12H2,1-5H3
InChIKeyFKQJDIVGWOJRIJ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.60
Rot. Bonds14

About N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine

N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine (PubChem CID 123871577) has the molecular formula C17H31N7O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine
PubChem CID123871577
Molecular FormulaC17H31N7O4
Molecular Weight397.48 g/mol
Exact Mass397.24
IUPAC NameN'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine
SMILESCC(N=O)C(C)(C)NCCCCNC(C)(C)C(Cn1ccnc1[N+](=O)[O-])N=O
InChIInChI=1S/C17H31N7O4/c1-13(21-25)16(2,3)19-8-6-7-9-20-17(4,5)14(22-26)12-23-11-10-18-15(23)24(27)28/h10-11,13-14,19-20H,6-9,12H2,1-5H3
InChIKeyFKQJDIVGWOJRIJ-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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Frequently Asked Questions

What is the IUPAC name of N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine?
The IUPAC name of N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine (CID 123871577) is N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine?
The canonical SMILES for N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine is CC(N=O)C(C)(C)NCCCCNC(C)(C)C(Cn1ccnc1[N+](=O)[O-])N=O.
What is the InChIKey of N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine?
The InChIKey is FKQJDIVGWOJRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O4/c1-13(21-25)16(2,3)19-8-6-7-9-20-17(4,5)14(22-26)12-23-11-10-18-15(23)24(27)28/h10-11,13-14,19-20H,6-9,12H2,1-5H3.
What are the key properties of N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine?
N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-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-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine is sourced from PubChem (CID 123871577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).