1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine

C42H77NO2 — CID 46220313

IUPAC1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1C(CN(C)C)[C@@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-41-40(39-43(3)4)42(41)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-42H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t40?,41-,42+
InChIKeyAWYBOLZEWOQOON-WJMWEQDRSA-N
MW628.08 g/mol
LogP12.58
Rot. Bonds34

About 1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine

1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine (PubChem CID 46220313) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is 1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine
PubChem CID46220313
Molecular FormulaC42H77NO2
Molecular Weight628.08 g/mol
Exact Mass627.60
IUPAC Name1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1C(CN(C)C)[C@@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-41-40(39-43(3)4)42(41)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-42H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t40?,41-,42+
InChIKeyAWYBOLZEWOQOON-WJMWEQDRSA-N
XLogP12.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 512.58
H-Bond Donors ≤ 50
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 1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine (CID 46220313) is 1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine is CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1C(CN(C)C)[C@@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine?
The InChIKey is AWYBOLZEWOQOON-WJMWEQDRSA-N. The full InChI is InChI=1S/C42H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-41-40(39-43(3)4)42(41)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-42H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t40?,41-,42+.
What are the key properties of 1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine?
1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine has a molecular weight of 628.08 g/mol, XLogP of 12.58, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopropyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 46220313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).