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

C31H48N12O4 — CID 20669182

IUPACN,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pentane-1,5-diamine
SMILESCc1cnc(C)n1CCN(CCCCCN(CCn1c(C)cnc1C)CCn1c([N+](=O)[O-])cnc1C)CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C31H48N12O4/c1-24-20-32-26(3)38(24)16-12-36(14-18-40-28(5)34-22-30(40)42(44)45)10-8-7-9-11-37(13-17-39-25(2)21-33-27(39)4)15-19-41-29(6)35-23-31(41)43(46)47/h20-23H,7-19H2,1-6H3
InChIKeyVZFYSACJZZWTNX-UHFFFAOYSA-N
MW652.81 g/mol
LogP4.01
Rot. Bonds20

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

N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pentane-1,5-diamine (PubChem CID 20669182) has the molecular formula C31H48N12O4 and a molecular weight of 652.81 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]pentane-1,5-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]pentane-1,5-diamine
PubChem CID20669182
Molecular FormulaC31H48N12O4
Molecular Weight652.81 g/mol
Exact Mass652.39
IUPAC NameN,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pentane-1,5-diamine
SMILESCc1cnc(C)n1CCN(CCCCCN(CCn1c(C)cnc1C)CCn1c([N+](=O)[O-])cnc1C)CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C31H48N12O4/c1-24-20-32-26(3)38(24)16-12-36(14-18-40-28(5)34-22-30(40)42(44)45)10-8-7-9-11-37(13-17-39-25(2)21-33-27(39)4)15-19-41-29(6)35-23-31(41)43(46)47/h20-23H,7-19H2,1-6H3
InChIKeyVZFYSACJZZWTNX-UHFFFAOYSA-N
XLogP4.01
TPSA164.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.81
LogP ≤ 54.01
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]pentane-1,5-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]pentane-1,5-diamine (CID 20669182) is N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pentane-1,5-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]pentane-1,5-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]pentane-1,5-diamine is Cc1cnc(C)n1CCN(CCCCCN(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]pentane-1,5-diamine?
The InChIKey is VZFYSACJZZWTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N12O4/c1-24-20-32-26(3)38(24)16-12-36(14-18-40-28(5)34-22-30(40)42(44)45)10-8-7-9-11-37(13-17-39-25(2)21-33-27(39)4)15-19-41-29(6)35-23-31(41)43(46)47/h20-23H,7-19H2,1-6H3.
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]pentane-1,5-diamine?
N,N'-bis[2-(2,5-dimethylimidazol-1-yl)ethyl]-N,N'-bis[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pentane-1,5-diamine has a molecular weight of 652.81 g/mol, XLogP of 4.01, 20 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]pentane-1,5-diamine is sourced from PubChem (CID 20669182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).