N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride

C27H48Cl4N4 — CID 3076461

IUPACN,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.c1ccc(CNCCCNCCCCCCCNCCCNCc2ccccc2)cc1
InChIInChI=1S/C27H44N4.4ClH/c1(2-10-18-28-20-12-22-30-24-26-14-6-4-7-15-26)3-11-19-29-21-13-23-31-25-27-16-8-5-9-17-27;;;;/h4-9,14-17,28-31H,1-3,10-13,18-25H2;4*1H
InChIKeyVNUWSJDTXCKTQL-UHFFFAOYSA-N
MW570.52 g/mol
LogP6.16
Rot. Bonds20

About N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride

N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride (PubChem CID 3076461) has the molecular formula C27H48Cl4N4 and a molecular weight of 570.52 g/mol. Its IUPAC name is N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride
PubChem CID3076461
Molecular FormulaC27H48Cl4N4
Molecular Weight570.52 g/mol
Exact Mass568.26
IUPAC NameN,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.c1ccc(CNCCCNCCCCCCCNCCCNCc2ccccc2)cc1
InChIInChI=1S/C27H44N4.4ClH/c1(2-10-18-28-20-12-22-30-24-26-14-6-4-7-15-26)3-11-19-29-21-13-23-31-25-27-16-8-5-9-17-27;;;;/h4-9,14-17,28-31H,1-3,10-13,18-25H2;4*1H
InChIKeyVNUWSJDTXCKTQL-UHFFFAOYSA-N
XLogP6.16
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride?
The IUPAC name of N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride (CID 3076461) is N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride.
What is the SMILES notation for N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride?
The canonical SMILES for N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride is Cl.Cl.Cl.Cl.c1ccc(CNCCCNCCCCCCCNCCCNCc2ccccc2)cc1.
What is the InChIKey of N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride?
The InChIKey is VNUWSJDTXCKTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4.4ClH/c1(2-10-18-28-20-12-22-30-24-26-14-6-4-7-15-26)3-11-19-29-21-13-23-31-25-27-16-8-5-9-17-27;;;;/h4-9,14-17,28-31H,1-3,10-13,18-25H2;4*1H.
What are the key properties of N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride?
N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride has a molecular weight of 570.52 g/mol, XLogP of 6.16, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine;tetrahydrochloride is sourced from PubChem (CID 3076461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).