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

C47H88N2 — CID 78109870

IUPACN-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N(C)CCCCC1CCNCC1
InChIInChI=1S/C47H88N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-47(49(3)45-37-36-38-46-41-43-48-44-42-46)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46-48H,4-11,16-17,22-45H2,1-3H3
InChIKeyBYMIOQXTBOIHLR-UHFFFAOYSA-N
MW681.23 g/mol
LogP14.86
Rot. Bonds36

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

N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine (PubChem CID 78109870) has the molecular formula C47H88N2 and a molecular weight of 681.23 g/mol. Its IUPAC name is N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine.

Molecular Properties

Compound NameN-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
PubChem CID78109870
Molecular FormulaC47H88N2
Molecular Weight681.23 g/mol
Exact Mass680.69
IUPAC NameN-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N(C)CCCCC1CCNCC1
InChIInChI=1S/C47H88N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-47(49(3)45-37-36-38-46-41-43-48-44-42-46)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46-48H,4-11,16-17,22-45H2,1-3H3
InChIKeyBYMIOQXTBOIHLR-UHFFFAOYSA-N
XLogP14.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.23
LogP ≤ 514.86
H-Bond Donors ≤ 51
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 N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine?
The IUPAC name of N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine (CID 78109870) is N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine.
What is the SMILES notation for N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine?
The canonical SMILES for N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N(C)CCCCC1CCNCC1.
What is the InChIKey of N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine?
The InChIKey is BYMIOQXTBOIHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-47(49(3)45-37-36-38-46-41-43-48-44-42-46)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46-48H,4-11,16-17,22-45H2,1-3H3.
What are the key properties of N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine?
N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine has a molecular weight of 681.23 g/mol, XLogP of 14.86, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine is sourced from PubChem (CID 78109870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).