20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate

C42H82N2O2 — CID 154144379

IUPAC20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate
SMILESCCCCCCCCC=CCCCCCCCCC(CN(C)C)C(CCCCCCCCC=CCCCCCCCC)OC(N)=O
InChIInChI=1S/C42H82N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-44(3)4)41(46-42(43)45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40-41H,5-18,23-39H2,1-4H3,(H2,43,45)
InChIKeyMPZOVVINYIVVEV-UHFFFAOYSA-N
MW647.13 g/mol
LogP13.48
Rot. Bonds36

About 20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate

20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate (PubChem CID 154144379) has the molecular formula C42H82N2O2 and a molecular weight of 647.13 g/mol. Its IUPAC name is 20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate.

Molecular Properties

Compound Name20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate
PubChem CID154144379
Molecular FormulaC42H82N2O2
Molecular Weight647.13 g/mol
Exact Mass646.64
IUPAC Name20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate
SMILESCCCCCCCCC=CCCCCCCCCC(CN(C)C)C(CCCCCCCCC=CCCCCCCCC)OC(N)=O
InChIInChI=1S/C42H82N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-44(3)4)41(46-42(43)45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40-41H,5-18,23-39H2,1-4H3,(H2,43,45)
InChIKeyMPZOVVINYIVVEV-UHFFFAOYSA-N
XLogP13.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.13
LogP ≤ 513.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate
CID 140539187
[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate
CID 155163843
3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate
CID 11374052
[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
CID 76724276
methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate
CID 71678812
(Z)-1-(dimethylamino)icos-11-en-2-ol
CID 90344729
(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine
CID 175125330
[(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate
CID 118117975
2-hexadecylicos-11-enamide
CID 173011844
2-heptan-3-yloctadec-9-enamide
CID 173151997
1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate
CID 175625014
[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 123439877

Frequently Asked Questions

What is the IUPAC name of 20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate?
The IUPAC name of 20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate (CID 154144379) is 20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate.
What is the SMILES notation for 20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate?
The canonical SMILES for 20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate is CCCCCCCCC=CCCCCCCCCC(CN(C)C)C(CCCCCCCCC=CCCCCCCCC)OC(N)=O.
What is the InChIKey of 20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate?
The InChIKey is MPZOVVINYIVVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-44(3)4)41(46-42(43)45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40-41H,5-18,23-39H2,1-4H3,(H2,43,45).
What are the key properties of 20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate?
20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate has a molecular weight of 647.13 g/mol, XLogP of 13.48, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate is sourced from PubChem (CID 154144379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).