N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

C23H45NO — CID 87202751

IUPACN,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(C)CN(C)C
InChIInChI=1S/C23H45NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(2)22-24(3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-
InChIKeyBVCRFMYWQCIALH-UTJQPWESSA-N
MW351.62 g/mol
LogP6.77
Rot. Bonds18

About N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (PubChem CID 87202751) has the molecular formula C23H45NO and a molecular weight of 351.62 g/mol. Its IUPAC name is N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
PubChem CID87202751
Molecular FormulaC23H45NO
Molecular Weight351.62 g/mol
Exact Mass351.35
IUPAC NameN,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(C)CN(C)C
InChIInChI=1S/C23H45NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(2)22-24(3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-
InChIKeyBVCRFMYWQCIALH-UTJQPWESSA-N
XLogP6.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.62
LogP ≤ 56.77
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-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (CID 87202751) is N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC(C)CN(C)C.
What is the InChIKey of N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
The InChIKey is BVCRFMYWQCIALH-UTJQPWESSA-N. The full InChI is InChI=1S/C23H45NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(2)22-24(3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-.
What are the key properties of N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine has a molecular weight of 351.62 g/mol, XLogP of 6.77, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is sourced from PubChem (CID 87202751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).