N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride

C38H44Cl3N3 — CID 11388157

IUPACN'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.c1ccc2c(CNCCCCNCCCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C38H41N3.3ClH/c1-5-17-33-29(13-1)25-30-14-2-6-18-34(30)37(33)27-40-23-11-9-21-39-22-10-12-24-41-28-38-35-19-7-3-15-31(35)26-32-16-4-8-20-36(32)38;;;/h1-8,13-20,25-26,39-41H,9-12,21-24,27-28H2;3*1H
InChIKeyNPTWJTHWPKNHKO-UHFFFAOYSA-N
MW649.15 g/mol
LogP9.59
Rot. Bonds14

About N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride

N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride (PubChem CID 11388157) has the molecular formula C38H44Cl3N3 and a molecular weight of 649.15 g/mol. Its IUPAC name is N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
PubChem CID11388157
Molecular FormulaC38H44Cl3N3
Molecular Weight649.15 g/mol
Exact Mass647.26
IUPAC NameN'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.c1ccc2c(CNCCCCNCCCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C38H41N3.3ClH/c1-5-17-33-29(13-1)25-30-14-2-6-18-34(30)37(33)27-40-23-11-9-21-39-22-10-12-24-41-28-38-35-19-7-3-15-31(35)26-32-16-4-8-20-36(32)38;;;/h1-8,13-20,25-26,39-41H,9-12,21-24,27-28H2;3*1H
InChIKeyNPTWJTHWPKNHKO-UHFFFAOYSA-N
XLogP9.59
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.15
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
The IUPAC name of N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride (CID 11388157) is N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride.
What is the SMILES notation for N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
The canonical SMILES for N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride is Cl.Cl.Cl.c1ccc2c(CNCCCCNCCCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1.
What is the InChIKey of N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
The InChIKey is NPTWJTHWPKNHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3.3ClH/c1-5-17-33-29(13-1)25-30-14-2-6-18-34(30)37(33)27-40-23-11-9-21-39-22-10-12-24-41-28-38-35-19-7-3-15-31(35)26-32-16-4-8-20-36(32)38;;;/h1-8,13-20,25-26,39-41H,9-12,21-24,27-28H2;3*1H.
What are the key properties of N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride has a molecular weight of 649.15 g/mol, XLogP of 9.59, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride is sourced from PubChem (CID 11388157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).