N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine

C30H46N12O4 — CID 20669180

IUPACN,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine
SMILESCc1cnc(C)n1CCN(CCCCN(CCn1c(C)cnc1C)CCn1c([N+](=O)[O-])cnc1C)CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C30H46N12O4/c1-23-19-31-25(3)37(23)15-11-35(13-17-39-27(5)33-21-29(39)41(43)44)9-7-8-10-36(12-16-38-24(2)20-32-26(38)4)14-18-40-28(6)34-22-30(40)42(45)46/h19-22H,7-18H2,1-6H3
InChIKeyGKXPDRZOBBYLFD-UHFFFAOYSA-N
MW638.78 g/mol
LogP3.62
Rot. Bonds19

About N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine

N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine (PubChem CID 20669180) has the molecular formula C30H46N12O4 and a molecular weight of 638.78 g/mol. Its IUPAC name is N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine
PubChem CID20669180
Molecular FormulaC30H46N12O4
Molecular Weight638.78 g/mol
Exact Mass638.38
IUPAC NameN,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine
SMILESCc1cnc(C)n1CCN(CCCCN(CCn1c(C)cnc1C)CCn1c([N+](=O)[O-])cnc1C)CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C30H46N12O4/c1-23-19-31-25(3)37(23)15-11-35(13-17-39-27(5)33-21-29(39)41(43)44)9-7-8-10-36(12-16-38-24(2)20-32-26(38)4)14-18-40-28(6)34-22-30(40)42(45)46/h19-22H,7-18H2,1-6H3
InChIKeyGKXPDRZOBBYLFD-UHFFFAOYSA-N
XLogP3.62
TPSA164.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine?
The IUPAC name of N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine (CID 20669180) is N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine.
What is the SMILES notation for N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine?
The canonical SMILES for N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine is Cc1cnc(C)n1CCN(CCCCN(CCn1c(C)cnc1C)CCn1c([N+](=O)[O-])cnc1C)CCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine?
The InChIKey is GKXPDRZOBBYLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N12O4/c1-23-19-31-25(3)37(23)15-11-35(13-17-39-27(5)33-21-29(39)41(43)44)9-7-8-10-36(12-16-38-24(2)20-32-26(38)4)14-18-40-28(6)34-22-30(40)42(45)46/h19-22H,7-18H2,1-6H3.
What are the key properties of N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine?
N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine has a molecular weight of 638.78 g/mol, XLogP of 3.62, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 20669180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).