N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride

C40H45ClN4 — CID 44531848

IUPACN-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride
SMILESCl.c1ccc2c(CNCCCN3CCN(CCCNCc4c5ccccc5cc5ccccc45)CC3)c3ccccc3cc2c1
InChIInChI=1S/C40H44N4.ClH/c1-5-15-35-31(11-1)27-32-12-2-6-16-36(32)39(35)29-41-19-9-21-43-23-25-44(26-24-43)22-10-20-42-30-40-37-17-7-3-13-33(37)28-34-14-4-8-18-38(34)40;/h1-8,11-18,27-28,41-42H,9-10,19-26,29-30H2;1H
InChIKeyKUPUEDQXSLFZTE-UHFFFAOYSA-N
MW617.28 g/mol
LogP8.00
Rot. Bonds12

About N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride

N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride (PubChem CID 44531848) has the molecular formula C40H45ClN4 and a molecular weight of 617.28 g/mol. Its IUPAC name is N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride
PubChem CID44531848
Molecular FormulaC40H45ClN4
Molecular Weight617.28 g/mol
Exact Mass616.33
IUPAC NameN-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride
SMILESCl.c1ccc2c(CNCCCN3CCN(CCCNCc4c5ccccc5cc5ccccc45)CC3)c3ccccc3cc2c1
InChIInChI=1S/C40H44N4.ClH/c1-5-15-35-31(11-1)27-32-12-2-6-16-36(32)39(35)29-41-19-9-21-43-23-25-44(26-24-43)22-10-20-42-30-40-37-17-7-3-13-33(37)28-34-14-4-8-18-38(34)40;/h1-8,11-18,27-28,41-42H,9-10,19-26,29-30H2;1H
InChIKeyKUPUEDQXSLFZTE-UHFFFAOYSA-N
XLogP8.00
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.28
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride?
The IUPAC name of N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride (CID 44531848) is N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride?
The canonical SMILES for N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride is Cl.c1ccc2c(CNCCCN3CCN(CCCNCc4c5ccccc5cc5ccccc45)CC3)c3ccccc3cc2c1.
What is the InChIKey of N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride?
The InChIKey is KUPUEDQXSLFZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4.ClH/c1-5-15-35-31(11-1)27-32-12-2-6-16-36(32)39(35)29-41-19-9-21-43-23-25-44(26-24-43)22-10-20-42-30-40-37-17-7-3-13-33(37)28-34-14-4-8-18-38(34)40;/h1-8,11-18,27-28,41-42H,9-10,19-26,29-30H2;1H.
What are the key properties of N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride?
N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride has a molecular weight of 617.28 g/mol, XLogP of 8.00, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethyl)-3-[4-[3-(anthracen-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 44531848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).