(3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine

C42H79NO2 — CID 134388036

IUPAC(3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CNC)[C@@H](C)OCCCCCCCC/C=C\C/C=C\CCCCCC
InChIInChI=1S/C42H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-44-41(3)42(40-43-4)45-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14-17,20-23,41-43H,5-13,18-19,24-40H2,1-4H3/b16-14-,17-15-,22-20-,23-21-/t41-,42?/m1/s1
InChIKeyIRGBTUPCFGSKBU-ZMMXBLABSA-N
MW630.10 g/mol
LogP13.01
Rot. Bonds36

About (3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine

(3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine (PubChem CID 134388036) has the molecular formula C42H79NO2 and a molecular weight of 630.10 g/mol. Its IUPAC name is (3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine.

Molecular Properties

Compound Name(3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine
PubChem CID134388036
Molecular FormulaC42H79NO2
Molecular Weight630.10 g/mol
Exact Mass629.61
IUPAC Name(3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CNC)[C@@H](C)OCCCCCCCC/C=C\C/C=C\CCCCCC
InChIInChI=1S/C42H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-44-41(3)42(40-43-4)45-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14-17,20-23,41-43H,5-13,18-19,24-40H2,1-4H3/b16-14-,17-15-,22-20-,23-21-/t41-,42?/m1/s1
InChIKeyIRGBTUPCFGSKBU-ZMMXBLABSA-N
XLogP13.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.10
LogP ≤ 513.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine?
The IUPAC name of (3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine (CID 134388036) is (3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine.
What is the SMILES notation for (3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine?
The canonical SMILES for (3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC(CNC)[C@@H](C)OCCCCCCCC/C=C\C/C=C\CCCCCC.
What is the InChIKey of (3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine?
The InChIKey is IRGBTUPCFGSKBU-ZMMXBLABSA-N. The full InChI is InChI=1S/C42H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-44-41(3)42(40-43-4)45-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14-17,20-23,41-43H,5-13,18-19,24-40H2,1-4H3/b16-14-,17-15-,22-20-,23-21-/t41-,42?/m1/s1.
What are the key properties of (3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine?
(3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine has a molecular weight of 630.10 g/mol, XLogP of 13.01, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-amine is sourced from PubChem (CID 134388036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).