6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine

C36H48N4 — CID 11250083

IUPAC6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine
SMILESc1ccc2c(c1)c(NCCCCN1CCCCC1)cc1c3ccccc3c(NCCCCN3CCCCC3)cc21
InChIInChI=1S/C36H48N4/c1-9-21-39(22-10-1)25-13-7-19-37-35-27-33-30-16-4-6-18-32(30)36(28-34(33)29-15-3-5-17-31(29)35)38-20-8-14-26-40-23-11-2-12-24-40/h3-6,15-18,27-28,37-38H,1-2,7-14,19-26H2
InChIKeySARVALDVDXJZEV-UHFFFAOYSA-N
MW536.81 g/mol
LogP8.50
Rot. Bonds12

About 6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine

6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine (PubChem CID 11250083) has the molecular formula C36H48N4 and a molecular weight of 536.81 g/mol. Its IUPAC name is 6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine.

Molecular Properties

Compound Name6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine
PubChem CID11250083
Molecular FormulaC36H48N4
Molecular Weight536.81 g/mol
Exact Mass536.39
IUPAC Name6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine
SMILESc1ccc2c(c1)c(NCCCCN1CCCCC1)cc1c3ccccc3c(NCCCCN3CCCCC3)cc21
InChIInChI=1S/C36H48N4/c1-9-21-39(22-10-1)25-13-7-19-37-35-27-33-30-16-4-6-18-32(30)36(28-34(33)29-15-3-5-17-31(29)35)38-20-8-14-26-40-23-11-2-12-24-40/h3-6,15-18,27-28,37-38H,1-2,7-14,19-26H2
InChIKeySARVALDVDXJZEV-UHFFFAOYSA-N
XLogP8.50
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.81
LogP ≤ 58.50
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_3', 'substructure': 'N/A'}

Analyze 6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine?
The IUPAC name of 6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine (CID 11250083) is 6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine.
What is the SMILES notation for 6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine?
The canonical SMILES for 6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine is c1ccc2c(c1)c(NCCCCN1CCCCC1)cc1c3ccccc3c(NCCCCN3CCCCC3)cc21.
What is the InChIKey of 6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine?
The InChIKey is SARVALDVDXJZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4/c1-9-21-39(22-10-1)25-13-7-19-37-35-27-33-30-16-4-6-18-32(30)36(28-34(33)29-15-3-5-17-31(29)35)38-20-8-14-26-40-23-11-2-12-24-40/h3-6,15-18,27-28,37-38H,1-2,7-14,19-26H2.
What are the key properties of 6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine?
6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine has a molecular weight of 536.81 g/mol, XLogP of 8.50, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,12-N-bis(4-piperidin-1-ylbutyl)chrysene-6,12-diamine is sourced from PubChem (CID 11250083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).