1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine

C32H52N10O4 — CID 59915692

IUPAC1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine
SMILESCNc1ccc(N(C)CCCN2CCN(CCCCN3CCN(CCCN(C)c4ccc(NC)c([N+](=O)[O-])c4)C3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C32H52N10O4/c1-33-29-11-9-27(23-31(29)41(43)44)35(3)13-7-17-39-21-19-37(25-39)15-5-6-16-38-20-22-40(26-38)18-8-14-36(4)28-10-12-30(34-2)32(24-28)42(45)46/h9-12,23-24,33-34H,5-8,13-22,25-26H2,1-4H3
InChIKeyUKJHXHAUVZQCGQ-UHFFFAOYSA-N
MW640.83 g/mol
LogP3.87
Rot. Bonds19

About 1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine

1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine (PubChem CID 59915692) has the molecular formula C32H52N10O4 and a molecular weight of 640.83 g/mol. Its IUPAC name is 1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine
PubChem CID59915692
Molecular FormulaC32H52N10O4
Molecular Weight640.83 g/mol
Exact Mass640.42
IUPAC Name1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine
SMILESCNc1ccc(N(C)CCCN2CCN(CCCCN3CCN(CCCN(C)c4ccc(NC)c([N+](=O)[O-])c4)C3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C32H52N10O4/c1-33-29-11-9-27(23-31(29)41(43)44)35(3)13-7-17-39-21-19-37(25-39)15-5-6-16-38-20-22-40(26-38)18-8-14-36(4)28-10-12-30(34-2)32(24-28)42(45)46/h9-12,23-24,33-34H,5-8,13-22,25-26H2,1-4H3
InChIKeyUKJHXHAUVZQCGQ-UHFFFAOYSA-N
XLogP3.87
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine (CID 59915692) is 1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine is CNc1ccc(N(C)CCCN2CCN(CCCCN3CCN(CCCN(C)c4ccc(NC)c([N+](=O)[O-])c4)C3)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine?
The InChIKey is UKJHXHAUVZQCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N10O4/c1-33-29-11-9-27(23-31(29)41(43)44)35(3)13-7-17-39-21-19-37(25-39)15-5-6-16-38-20-22-40(26-38)18-8-14-36(4)28-10-12-30(34-2)32(24-28)42(45)46/h9-12,23-24,33-34H,5-8,13-22,25-26H2,1-4H3.
What are the key properties of 1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine?
1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine has a molecular weight of 640.83 g/mol, XLogP of 3.87, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 59915692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).