N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride

C32H41ClN4 — CID 44531828

IUPACN-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride
SMILESCl.c1ccc2cc(CNCCCN3CCN(CCCNCc4ccc5ccccc5c4)CC3)ccc2c1
InChIInChI=1S/C32H40N4.ClH/c1-3-9-31-23-27(11-13-29(31)7-1)25-33-15-5-17-35-19-21-36(22-20-35)18-6-16-34-26-28-12-14-30-8-2-4-10-32(30)24-28;/h1-4,7-14,23-24,33-34H,5-6,15-22,25-26H2;1H
InChIKeyGHWOPLYNPPSKCX-UHFFFAOYSA-N
MW517.16 g/mol
LogP5.69
Rot. Bonds12

About N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride

N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride (PubChem CID 44531828) has the molecular formula C32H41ClN4 and a molecular weight of 517.16 g/mol. Its IUPAC name is N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride
PubChem CID44531828
Molecular FormulaC32H41ClN4
Molecular Weight517.16 g/mol
Exact Mass516.30
IUPAC NameN-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride
SMILESCl.c1ccc2cc(CNCCCN3CCN(CCCNCc4ccc5ccccc5c4)CC3)ccc2c1
InChIInChI=1S/C32H40N4.ClH/c1-3-9-31-23-27(11-13-29(31)7-1)25-33-15-5-17-35-19-21-36(22-20-35)18-6-16-34-26-28-12-14-30-8-2-4-10-32(30)24-28;/h1-4,7-14,23-24,33-34H,5-6,15-22,25-26H2;1H
InChIKeyGHWOPLYNPPSKCX-UHFFFAOYSA-N
XLogP5.69
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.16
LogP ≤ 55.69
H-Bond Donors ≤ 52
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-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride?
The IUPAC name of N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride (CID 44531828) is N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride?
The canonical SMILES for N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride is Cl.c1ccc2cc(CNCCCN3CCN(CCCNCc4ccc5ccccc5c4)CC3)ccc2c1.
What is the InChIKey of N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride?
The InChIKey is GHWOPLYNPPSKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4.ClH/c1-3-9-31-23-27(11-13-29(31)7-1)25-33-15-5-17-35-19-21-36(22-20-35)18-6-16-34-26-28-12-14-30-8-2-4-10-32(30)24-28;/h1-4,7-14,23-24,33-34H,5-6,15-22,25-26H2;1H.
What are the key properties of N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride?
N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride has a molecular weight of 517.16 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 44531828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).