N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione

C42H81NO2 — CID 138683043

IUPACN,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C[C@@H](C)C(=O)CCCCCCC/C=C\CCCCCCCC.CN(C)C
InChIInChI=1S/C39H72O2.C3H9N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)36-37(3)39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4(2)3/h18-21,37H,4-17,22-36H2,1-3H3;1-3H3/b20-18-,21-19-;/t37-;/m1./s1
InChIKeyCNSURCFVJDVTJI-KSTCMLFKSA-N
MW632.12 g/mol
LogP13.40
Rot. Bonds33

About N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione

N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione (PubChem CID 138683043) has the molecular formula C42H81NO2 and a molecular weight of 632.12 g/mol. Its IUPAC name is N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione.

Molecular Properties

Compound NameN,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
PubChem CID138683043
Molecular FormulaC42H81NO2
Molecular Weight632.12 g/mol
Exact Mass631.63
IUPAC NameN,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C[C@@H](C)C(=O)CCCCCCC/C=C\CCCCCCCC.CN(C)C
InChIInChI=1S/C39H72O2.C3H9N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)36-37(3)39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4(2)3/h18-21,37H,4-17,22-36H2,1-3H3;1-3H3/b20-18-,21-19-;/t37-;/m1./s1
InChIKeyCNSURCFVJDVTJI-KSTCMLFKSA-N
XLogP13.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione with MolForge

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Related Compounds

(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 87602106
15-methyltriacontane-14,17-dione
CID 57233805
(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione
CID 140870796
(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride
CID 174966673
(E)-triacont-15-ene-8,23-dione
CID 11849500
(Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide
CID 135145236
(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione
CID 141268780
(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one
CID 155312053
(E)-nonadec-12-en-9-one
CID 15584258
(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid
CID 87401017
(Z)-1,2-dihydroxydocos-13-en-5-one
CID 89218379
N,N-dimethylmethanamine;(Z)-octadec-9-enamide;dihydrochloride
CID 174573210

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione?
The IUPAC name of N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione (CID 138683043) is N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione.
What is the SMILES notation for N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione?
The canonical SMILES for N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C[C@@H](C)C(=O)CCCCCCC/C=C\CCCCCCCC.CN(C)C.
What is the InChIKey of N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione?
The InChIKey is CNSURCFVJDVTJI-KSTCMLFKSA-N. The full InChI is InChI=1S/C39H72O2.C3H9N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)36-37(3)39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4(2)3/h18-21,37H,4-17,22-36H2,1-3H3;1-3H3/b20-18-,21-19-;/t37-;/m1./s1.
What are the key properties of N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione?
N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione has a molecular weight of 632.12 g/mol, XLogP of 13.40, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione is sourced from PubChem (CID 138683043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).