(9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine

C63H118N4 — CID 89212220

IUPAC(9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(C)CCN1CCN(CCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC)CC1
InChIInChI=1S/C63H118N4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-64(4)56-57-66-60-62-67(63-61-66)59-58-65(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31H,5-16,23-25,32-63H2,1-4H3/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-
InChIKeyMPCFITKKPLFUOI-IXQWNJBLSA-N
MW931.66 g/mol
LogP18.28
Rot. Bonds51

About (9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine

(9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine (PubChem CID 89212220) has the molecular formula C63H118N4 and a molecular weight of 931.66 g/mol. Its IUPAC name is (9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine.

Molecular Properties

Compound Name(9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine
PubChem CID89212220
Molecular FormulaC63H118N4
Molecular Weight931.66 g/mol
Exact Mass930.94
IUPAC Name(9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(C)CCN1CCN(CCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC)CC1
InChIInChI=1S/C63H118N4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-64(4)56-57-66-60-62-67(63-61-66)59-58-65(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31H,5-16,23-25,32-63H2,1-4H3/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-
InChIKeyMPCFITKKPLFUOI-IXQWNJBLSA-N
XLogP18.28
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.66
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine?
The IUPAC name of (9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine (CID 89212220) is (9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine.
What is the SMILES notation for (9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine?
The canonical SMILES for (9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCN(C)CCN1CCN(CCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC)CC1.
What is the InChIKey of (9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine?
The InChIKey is MPCFITKKPLFUOI-IXQWNJBLSA-N. The full InChI is InChI=1S/C63H118N4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-64(4)56-57-66-60-62-67(63-61-66)59-58-65(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31H,5-16,23-25,32-63H2,1-4H3/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-.
What are the key properties of (9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine?
(9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine has a molecular weight of 931.66 g/mol, XLogP of 18.28, 51 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N-methyloctadeca-9,12-dien-1-amine is sourced from PubChem (CID 89212220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).