methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine

C57H108N2 — CID 176570747

IUPACmethane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine
SMILESC.CCCCC/C=C\C/C=C\CCCCCCCCN(C)CN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C56H104N2.CH4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-57(4)56-58(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,5-16,23-25,32-56H2,1-4H3;1H4/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-;
InChIKeyYNTCOIHLIVALPT-ZTYURRSESA-N
MW821.50 g/mol
LogP19.25
Rot. Bonds47

About methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine

methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine (PubChem CID 176570747) has the molecular formula C57H108N2 and a molecular weight of 821.50 g/mol. Its IUPAC name is methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine.

Molecular Properties

Compound Namemethane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine
PubChem CID176570747
Molecular FormulaC57H108N2
Molecular Weight821.50 g/mol
Exact Mass820.85
IUPAC Namemethane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine
SMILESC.CCCCC/C=C\C/C=C\CCCCCCCCN(C)CN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C56H104N2.CH4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-57(4)56-58(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,5-16,23-25,32-56H2,1-4H3;1H4/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-;
InChIKeyYNTCOIHLIVALPT-ZTYURRSESA-N
XLogP19.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.50
LogP ≤ 519.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine with MolForge

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Related Compounds

(9Z,12Z)-N-[(9Z,12Z)-heptadeca-9,12-dienyl]-N-propyloctadeca-9,12-dien-1-amine
CID 89212218
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol
CID 164814017
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 164813958
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
(9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 129293510
N,N,N'-trimethyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 6437658

Frequently Asked Questions

What is the IUPAC name of methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine?
The IUPAC name of methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine (CID 176570747) is methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine.
What is the SMILES notation for methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine?
The canonical SMILES for methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine is C.CCCCC/C=C\C/C=C\CCCCCCCCN(C)CN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine?
The InChIKey is YNTCOIHLIVALPT-ZTYURRSESA-N. The full InChI is InChI=1S/C56H104N2.CH4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-57(4)56-58(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,5-16,23-25,32-56H2,1-4H3;1H4/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-;.
What are the key properties of methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine?
methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine has a molecular weight of 821.50 g/mol, XLogP of 19.25, 47 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine is sourced from PubChem (CID 176570747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).