1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine

C36H46N12 — CID 155532364

IUPAC1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCn1ccnc1CNCc1cc(CNCc2nccn2C)cc(-c2cc(CNCc3nccn3C)cc(CNCc3nccn3C)c2)c1
InChIInChI=1S/C36H46N12/c1-45-9-5-41-33(45)23-37-19-27-13-28(20-38-24-34-42-6-10-46(34)2)16-31(15-27)32-17-29(21-39-25-35-43-7-11-47(35)3)14-30(18-32)22-40-26-36-44-8-12-48(36)4/h5-18,37-40H,19-26H2,1-4H3
InChIKeyNHXOWOWRDLQDGH-UHFFFAOYSA-N
MW646.85 g/mol
LogP3.45
Rot. Bonds17

About 1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine

1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine (PubChem CID 155532364) has the molecular formula C36H46N12 and a molecular weight of 646.85 g/mol. Its IUPAC name is 1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
PubChem CID155532364
Molecular FormulaC36H46N12
Molecular Weight646.85 g/mol
Exact Mass646.40
IUPAC Name1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCn1ccnc1CNCc1cc(CNCc2nccn2C)cc(-c2cc(CNCc3nccn3C)cc(CNCc3nccn3C)c2)c1
InChIInChI=1S/C36H46N12/c1-45-9-5-41-33(45)23-37-19-27-13-28(20-38-24-34-42-6-10-46(34)2)16-31(15-27)32-17-29(21-39-25-35-43-7-11-47(35)3)14-30(18-32)22-40-26-36-44-8-12-48(36)4/h5-18,37-40H,19-26H2,1-4H3
InChIKeyNHXOWOWRDLQDGH-UHFFFAOYSA-N
XLogP3.45
TPSA119.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.85
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine (CID 155532364) is 1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine is Cn1ccnc1CNCc1cc(CNCc2nccn2C)cc(-c2cc(CNCc3nccn3C)cc(CNCc3nccn3C)c2)c1.
What is the InChIKey of 1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The InChIKey is NHXOWOWRDLQDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N12/c1-45-9-5-41-33(45)23-37-19-27-13-28(20-38-24-34-42-6-10-46(34)2)16-31(15-27)32-17-29(21-39-25-35-43-7-11-47(35)3)14-30(18-32)22-40-26-36-44-8-12-48(36)4/h5-18,37-40H,19-26H2,1-4H3.
What are the key properties of 1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine?
1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine has a molecular weight of 646.85 g/mol, XLogP of 3.45, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-5-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 155532364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).