methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide

C34H46Br3N3 — CID 157433735

IUPACmethane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide
SMILESBr.Br.Br.C.c1ccc(-c2ccccc2CNCCCCNCCCNCc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C33H39N3.CH4.3BrH/c1-3-14-28(15-4-1)32-20-9-7-18-30(32)26-35-23-12-11-22-34-24-13-25-36-27-31-19-8-10-21-33(31)29-16-5-2-6-17-29;;;;/h1-10,14-21,34-36H,11-13,22-27H2;1H4;3*1H
InChIKeyMQWLVWQGGGPRPN-UHFFFAOYSA-N
MW736.48 g/mol
LogP9.03
Rot. Bonds15

About methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide

methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide (PubChem CID 157433735) has the molecular formula C34H46Br3N3 and a molecular weight of 736.48 g/mol. Its IUPAC name is methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide.

Molecular Properties

Compound Namemethane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide
PubChem CID157433735
Molecular FormulaC34H46Br3N3
Molecular Weight736.48 g/mol
Exact Mass733.12
IUPAC Namemethane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide
SMILESBr.Br.Br.C.c1ccc(-c2ccccc2CNCCCCNCCCNCc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C33H39N3.CH4.3BrH/c1-3-14-28(15-4-1)32-20-9-7-18-30(32)26-35-23-12-11-22-34-24-13-25-36-27-31-19-8-10-21-33(31)29-16-5-2-6-17-29;;;;/h1-10,14-21,34-36H,11-13,22-27H2;1H4;3*1H
InChIKeyMQWLVWQGGGPRPN-UHFFFAOYSA-N
XLogP9.03
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.48
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide?
The IUPAC name of methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide (CID 157433735) is methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide.
What is the SMILES notation for methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide?
The canonical SMILES for methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide is Br.Br.Br.C.c1ccc(-c2ccccc2CNCCCCNCCCNCc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide?
The InChIKey is MQWLVWQGGGPRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3.CH4.3BrH/c1-3-14-28(15-4-1)32-20-9-7-18-30(32)26-35-23-12-11-22-34-24-13-25-36-27-31-19-8-10-21-33(31)29-16-5-2-6-17-29;;;;/h1-10,14-21,34-36H,11-13,22-27H2;1H4;3*1H.
What are the key properties of methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide?
methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide has a molecular weight of 736.48 g/mol, XLogP of 9.03, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N'-[(2-phenylphenyl)methyl]-N-[3-[(2-phenylphenyl)methylamino]propyl]butane-1,4-diamine;trihydrobromide is sourced from PubChem (CID 157433735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).