N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide

C23H36Br2N2 — CID 3028511

IUPACN,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
SMILESBr.Br.c1ccc(CCNCCCCCCCNCCc2ccccc2)cc1
InChIInChI=1S/C23H34N2.2BrH/c1(2-10-18-24-20-16-22-12-6-4-7-13-22)3-11-19-25-21-17-23-14-8-5-9-15-23;;/h4-9,12-15,24-25H,1-3,10-11,16-21H2;2*1H
InChIKeyYEQVTDJGUZVWAQ-UHFFFAOYSA-N
MW500.36 g/mol
LogP5.76
Rot. Bonds14

About N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide

N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide (PubChem CID 3028511) has the molecular formula C23H36Br2N2 and a molecular weight of 500.36 g/mol. Its IUPAC name is N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide.

Molecular Properties

Compound NameN,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
PubChem CID3028511
Molecular FormulaC23H36Br2N2
Molecular Weight500.36 g/mol
Exact Mass498.12
IUPAC NameN,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
SMILESBr.Br.c1ccc(CCNCCCCCCCNCCc2ccccc2)cc1
InChIInChI=1S/C23H34N2.2BrH/c1(2-10-18-24-20-16-22-12-6-4-7-13-22)3-11-19-25-21-17-23-14-8-5-9-15-23;;/h4-9,12-15,24-25H,1-3,10-11,16-21H2;2*1H
InChIKeyYEQVTDJGUZVWAQ-UHFFFAOYSA-N
XLogP5.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide?
The IUPAC name of N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide (CID 3028511) is N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide.
What is the SMILES notation for N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide?
The canonical SMILES for N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide is Br.Br.c1ccc(CCNCCCCCCCNCCc2ccccc2)cc1.
What is the InChIKey of N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide?
The InChIKey is YEQVTDJGUZVWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2.2BrH/c1(2-10-18-24-20-16-22-12-6-4-7-13-22)3-11-19-25-21-17-23-14-8-5-9-15-23;;/h4-9,12-15,24-25H,1-3,10-11,16-21H2;2*1H.
What are the key properties of N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide?
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide has a molecular weight of 500.36 g/mol, XLogP of 5.76, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide is sourced from PubChem (CID 3028511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).