N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine

C33H59N2+ — CID 89108637

IUPACN-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine
SMILESC=C/C=C\C(=C/NCCCCCCCCCCCC[N+]1=CC(CCCCC)CC=C1)CCCCC
InChIInChI=1S/C33H59N2/c1-4-7-18-24-32(23-9-6-3)30-34-27-20-16-14-12-10-11-13-15-17-21-28-35-29-22-26-33(31-35)25-19-8-5-2/h6,9,22-23,29-31,33-34H,3-5,7-8,10-21,24-28H2,1-2H3/q+1/b23-9-,32-30+
InChIKeyLISFLEUMENYJSC-AZRYEMMYSA-N
MW483.85 g/mol
LogP9.88
Rot. Bonds24

About N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine

N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine (PubChem CID 89108637) has the molecular formula C33H59N2+ and a molecular weight of 483.85 g/mol. Its IUPAC name is N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine.

Molecular Properties

Compound NameN-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine
PubChem CID89108637
Molecular FormulaC33H59N2+
Molecular Weight483.85 g/mol
Exact Mass483.47
IUPAC NameN-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine
SMILESC=C/C=C\C(=C/NCCCCCCCCCCCC[N+]1=CC(CCCCC)CC=C1)CCCCC
InChIInChI=1S/C33H59N2/c1-4-7-18-24-32(23-9-6-3)30-34-27-20-16-14-12-10-11-13-15-17-21-28-35-29-22-26-33(31-35)25-19-8-5-2/h6,9,22-23,29-31,33-34H,3-5,7-8,10-21,24-28H2,1-2H3/q+1/b23-9-,32-30+
InChIKeyLISFLEUMENYJSC-AZRYEMMYSA-N
XLogP9.88
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine?
The IUPAC name of N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine (CID 89108637) is N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine.
What is the SMILES notation for N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine?
The canonical SMILES for N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine is C=C/C=C\C(=C/NCCCCCCCCCCCC[N+]1=CC(CCCCC)CC=C1)CCCCC.
What is the InChIKey of N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine?
The InChIKey is LISFLEUMENYJSC-AZRYEMMYSA-N. The full InChI is InChI=1S/C33H59N2/c1-4-7-18-24-32(23-9-6-3)30-34-27-20-16-14-12-10-11-13-15-17-21-28-35-29-22-26-33(31-35)25-19-8-5-2/h6,9,22-23,29-31,33-34H,3-5,7-8,10-21,24-28H2,1-2H3/q+1/b23-9-,32-30+.
What are the key properties of N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine?
N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine has a molecular weight of 483.85 g/mol, XLogP of 9.88, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[(1Z)-buta-1,3-dienyl]hept-1-enyl]-12-(3-pentyl-3,4-dihydropyridin-1-ium-1-yl)dodecan-1-amine is sourced from PubChem (CID 89108637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).