(6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine

C46H86N2 — CID 71554450

IUPAC(6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCCCCC1CCNCC1
InChIInChI=1S/C46H86N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46(48-42-36-35-37-45-40-43-47-44-41-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-48H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyCJMBJZSBQFIODK-MAZCIEHSSA-N
MW667.21 g/mol
LogP14.52
Rot. Bonds36

About (6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine

(6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine (PubChem CID 71554450) has the molecular formula C46H86N2 and a molecular weight of 667.21 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine.

Molecular Properties

Compound Name(6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
PubChem CID71554450
Molecular FormulaC46H86N2
Molecular Weight667.21 g/mol
Exact Mass666.68
IUPAC Name(6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCCCCC1CCNCC1
InChIInChI=1S/C46H86N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46(48-42-36-35-37-45-40-43-47-44-41-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-48H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyCJMBJZSBQFIODK-MAZCIEHSSA-N
XLogP14.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.21
LogP ≤ 514.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine?
The IUPAC name of (6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine (CID 71554450) is (6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine.
What is the SMILES notation for (6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine?
The canonical SMILES for (6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCCCCC1CCNCC1.
What is the InChIKey of (6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine?
The InChIKey is CJMBJZSBQFIODK-MAZCIEHSSA-N. The full InChI is InChI=1S/C46H86N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46(48-42-36-35-37-45-40-43-47-44-41-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-48H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of (6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine?
(6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine has a molecular weight of 667.21 g/mol, XLogP of 14.52, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,28Z,31Z)-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine is sourced from PubChem (CID 71554450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).