1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine

C42H75N — CID 129083775

IUPAC1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine
SMILESCC/C=C/C/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)CC1C
InChIInChI=1S/C42H75N/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/h7,9,13-16,19-22,41H,5-6,8,10-12,17-18,23-40H2,1-4H3/b9-7+,15-13-,16-14-,21-19-,22-20-
InChIKeyPCXDLVLXRUVXAU-YIABZUTASA-N
MW594.07 g/mol
LogP13.74
Rot. Bonds29

About 1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine

1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine (PubChem CID 129083775) has the molecular formula C42H75N and a molecular weight of 594.07 g/mol. Its IUPAC name is 1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine.

Molecular Properties

Compound Name1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine
PubChem CID129083775
Molecular FormulaC42H75N
Molecular Weight594.07 g/mol
Exact Mass593.59
IUPAC Name1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine
SMILESCC/C=C/C/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)CC1C
InChIInChI=1S/C42H75N/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/h7,9,13-16,19-22,41H,5-6,8,10-12,17-18,23-40H2,1-4H3/b9-7+,15-13-,16-14-,21-19-,22-20-
InChIKeyPCXDLVLXRUVXAU-YIABZUTASA-N
XLogP13.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.07
LogP ≤ 513.74
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-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine?
The IUPAC name of 1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine (CID 129083775) is 1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine.
What is the SMILES notation for 1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine?
The canonical SMILES for 1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine is CC/C=C/C/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-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine?
The InChIKey is PCXDLVLXRUVXAU-YIABZUTASA-N. The full InChI is InChI=1S/C42H75N/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/h7,9,13-16,19-22,41H,5-6,8,10-12,17-18,23-40H2,1-4H3/b9-7+,15-13-,16-14-,21-19-,22-20-.
What are the key properties of 1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine?
1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine has a molecular weight of 594.07 g/mol, XLogP of 13.74, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(9Z,12Z,15E)-octadeca-9,12,15-trienyl]pyrrolidine is sourced from PubChem (CID 129083775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).