2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride

C41H76ClNO — CID 175960850

IUPAC2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CN(CCO)C1.Cl
InChIInChI=1S/C41H75NO.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(39-42(40-41)37-38-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h11-14,17-20,43H,3-10,15-16,21-40H2,1-2H3;1H/b13-11-,14-12-,19-17-,20-18-;
InChIKeyHHMMQSHMXKKLBY-RSTCGTDESA-N
MW634.52 g/mol
LogP13.11
Rot. Bonds32

About 2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride

2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride (PubChem CID 175960850) has the molecular formula C41H76ClNO and a molecular weight of 634.52 g/mol. Its IUPAC name is 2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride
PubChem CID175960850
Molecular FormulaC41H76ClNO
Molecular Weight634.52 g/mol
Exact Mass633.56
IUPAC Name2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CN(CCO)C1.Cl
InChIInChI=1S/C41H75NO.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(39-42(40-41)37-38-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h11-14,17-20,43H,3-10,15-16,21-40H2,1-2H3;1H/b13-11-,14-12-,19-17-,20-18-;
InChIKeyHHMMQSHMXKKLBY-RSTCGTDESA-N
XLogP13.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.52
LogP ≤ 513.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine
CID 129083697
1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine
CID 129069356
3-[(Z)-hexadec-9-enyl]-1-methyl-3-[(E)-pentadec-9-enyl]azetidine
CID 129083737
(3E,6E)-henicosa-3,6-dien-1-ol
CID 141187941
pentadeca-6,9-dien-1-ol
CID 548865
(7Z,10Z)-hexadeca-7,10-dien-1-ol
CID 129115258
(11Z)-icosa-5,8,11,14-tetraen-1-ol
CID 175962679
(14Z)-icosa-5,8,11,14-tetraen-1-ol
CID 175206596
icosa-5,8,11,14-tetraen-1-ol
CID 4282256
(3Z,6Z,9Z)-pentadeca-3,6,9-trien-1-ol
CID 14359702
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride (CID 175960850) is 2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CN(CCO)C1.Cl.
What is the InChIKey of 2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride?
The InChIKey is HHMMQSHMXKKLBY-RSTCGTDESA-N. The full InChI is InChI=1S/C41H75NO.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(39-42(40-41)37-38-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h11-14,17-20,43H,3-10,15-16,21-40H2,1-2H3;1H/b13-11-,14-12-,19-17-,20-18-;.
What are the key properties of 2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride?
2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride has a molecular weight of 634.52 g/mol, XLogP of 13.11, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 175960850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).