2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine

C43H83NO — CID 172608284

IUPAC2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine
SMILESCCCCCCCC/C=C\CCCCCCCC1C=CC(CCN(C)C)OC1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H83NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-38-42(39-40-44(3)4)45-43(41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19,21,37-38,41-43H,5-18,20,22-36,39-40H2,1-4H3/b21-19-
InChIKeyINCCKLKIMQRZAP-VZCXRCSSSA-N
MW630.14 g/mol
LogP14.18
Rot. Bonds34

About 2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine

2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine (PubChem CID 172608284) has the molecular formula C43H83NO and a molecular weight of 630.14 g/mol. Its IUPAC name is 2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine
PubChem CID172608284
Molecular FormulaC43H83NO
Molecular Weight630.14 g/mol
Exact Mass629.65
IUPAC Name2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine
SMILESCCCCCCCC/C=C\CCCCCCCC1C=CC(CCN(C)C)OC1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H83NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-38-42(39-40-44(3)4)45-43(41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19,21,37-38,41-43H,5-18,20,22-36,39-40H2,1-4H3/b21-19-
InChIKeyINCCKLKIMQRZAP-VZCXRCSSSA-N
XLogP14.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.14
LogP ≤ 514.18
H-Bond Donors ≤ 50
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 2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine (CID 172608284) is 2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine is CCCCCCCC/C=C\CCCCCCCC1C=CC(CCN(C)C)OC1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine?
The InChIKey is INCCKLKIMQRZAP-VZCXRCSSSA-N. The full InChI is InChI=1S/C43H83NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-38-42(39-40-44(3)4)45-43(41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19,21,37-38,41-43H,5-18,20,22-36,39-40H2,1-4H3/b21-19-.
What are the key properties of 2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine?
2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine has a molecular weight of 630.14 g/mol, XLogP of 14.18, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 172608284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).