1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine

C42H77N — CID 129083776

IUPAC1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)CC1C
InChIInChI=1S/C42H77N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(40-43(4)39-41(42)3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyTWMVPSVEUBQJHC-KWXKLSQISA-N
MW596.09 g/mol
LogP13.96
Rot. Bonds30

About 1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine

1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine (PubChem CID 129083776) has the molecular formula C42H77N and a molecular weight of 596.09 g/mol. Its IUPAC name is 1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine.

Molecular Properties

Compound Name1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine
PubChem CID129083776
Molecular FormulaC42H77N
Molecular Weight596.09 g/mol
Exact Mass595.61
IUPAC Name1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)CC1C
InChIInChI=1S/C42H77N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(40-43(4)39-41(42)3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyTWMVPSVEUBQJHC-KWXKLSQISA-N
XLogP13.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine?
The IUPAC name of 1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine (CID 129083776) is 1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine.
What is the SMILES notation for 1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine?
The canonical SMILES for 1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)CC1C.
What is the InChIKey of 1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine?
The InChIKey is TWMVPSVEUBQJHC-KWXKLSQISA-N. The full InChI is InChI=1S/C42H77N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(40-43(4)39-41(42)3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine?
1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine has a molecular weight of 596.09 g/mol, XLogP of 13.96, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]pyrrolidine is sourced from PubChem (CID 129083776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).