N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine

C43H81NO — CID 123773255

IUPACN,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine
SMILESC=C(CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OCCCN(C)C)CCCCC
InChIInChI=1S/C43H81NO/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-26-29-33-38-43(45-41-35-40-44(4)5)39-34-30-27-24-21-20-22-25-28-32-37-42(3)36-31-9-7-2/h12-13,15-16,25,28,43H,3,6-11,14,17-24,26-27,29-41H2,1-2,4-5H3
InChIKeyBAKHAOHUULVHLX-UHFFFAOYSA-N
MW628.13 g/mol
LogP14.12
Rot. Bonds36

About N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine

N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine (PubChem CID 123773255) has the molecular formula C43H81NO and a molecular weight of 628.13 g/mol. Its IUPAC name is N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine
PubChem CID123773255
Molecular FormulaC43H81NO
Molecular Weight628.13 g/mol
Exact Mass627.63
IUPAC NameN,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine
SMILESC=C(CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OCCCN(C)C)CCCCC
InChIInChI=1S/C43H81NO/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-26-29-33-38-43(45-41-35-40-44(4)5)39-34-30-27-24-21-20-22-25-28-32-37-42(3)36-31-9-7-2/h12-13,15-16,25,28,43H,3,6-11,14,17-24,26-27,29-41H2,1-2,4-5H3
InChIKeyBAKHAOHUULVHLX-UHFFFAOYSA-N
XLogP14.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 514.12
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 N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine (CID 123773255) is N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine is C=C(CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OCCCN(C)C)CCCCC.
What is the InChIKey of N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine?
The InChIKey is BAKHAOHUULVHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H81NO/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-26-29-33-38-43(45-41-35-40-44(4)5)39-34-30-27-24-21-20-22-25-28-32-37-42(3)36-31-9-7-2/h12-13,15-16,25,28,43H,3,6-11,14,17-24,26-27,29-41H2,1-2,4-5H3.
What are the key properties of N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine?
N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine has a molecular weight of 628.13 g/mol, XLogP of 14.12, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(32-methylideneheptatriaconta-6,9,28-trien-19-yloxy)propan-1-amine is sourced from PubChem (CID 123773255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).