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

C38H41N3 — CID 11388158

IUPACN'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine
SMILESc1ccc2c(CNCCCCNCCCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C38H41N3/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
InChIKeyATGQREUGTOVYIE-UHFFFAOYSA-N
MW539.77 g/mol
LogP8.33
Rot. Bonds14

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

N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine (PubChem CID 11388158) has the molecular formula C38H41N3 and a molecular weight of 539.77 g/mol. Its IUPAC name is N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine
PubChem CID11388158
Molecular FormulaC38H41N3
Molecular Weight539.77 g/mol
Exact Mass539.33
IUPAC NameN'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine
SMILESc1ccc2c(CNCCCCNCCCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C38H41N3/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
InChIKeyATGQREUGTOVYIE-UHFFFAOYSA-N
XLogP8.33
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.77
LogP ≤ 58.33
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?
The IUPAC name of N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine (CID 11388158) is N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine.
What is the SMILES notation for N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine?
The canonical SMILES for N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine is c1ccc2c(CNCCCCNCCCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1.
What is the InChIKey of N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine?
The InChIKey is ATGQREUGTOVYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3/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.
What are the key properties of N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine?
N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine has a molecular weight of 539.77 g/mol, XLogP of 8.33, 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 is sourced from PubChem (CID 11388158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).