2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid

C42H78N2O2 — CID 146293261

IUPAC2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(CCN(C)C)C(=O)O
InChIInChI=1S/C42H78N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(44(42(45)46)40-39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,45,46)/b15-13-,16-14-,21-19-,22-20-
InChIKeyXVAPWNAMHTWJTM-KWXKLSQISA-N
MW643.10 g/mol
LogP13.30
Rot. Bonds34

About 2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid

2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid (PubChem CID 146293261) has the molecular formula C42H78N2O2 and a molecular weight of 643.10 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid.

Molecular Properties

Compound Name2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
PubChem CID146293261
Molecular FormulaC42H78N2O2
Molecular Weight643.10 g/mol
Exact Mass642.61
IUPAC Name2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(CCN(C)C)C(=O)O
InChIInChI=1S/C42H78N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(44(42(45)46)40-39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,45,46)/b15-13-,16-14-,21-19-,22-20-
InChIKeyXVAPWNAMHTWJTM-KWXKLSQISA-N
XLogP13.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.10
LogP ≤ 513.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide
CID 146552015
(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
CID 87170077
(25Z)-N,N-dimethylhentriaconta-22,25-dien-10-amine
CID 175715549
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 134205277
3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide
CID 166762826
[(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate
CID 86684837
N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
CID 76686112
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(20Z,23Z)-N-ethyl-N-methylnonacosa-20,23-dien-10-amine
CID 56944347
(12Z,15Z)-N,N-dimethylhenicosa-12,15-dien-4-amine
CID 56944147
[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid
CID 118057935

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid?
The IUPAC name of 2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid (CID 146293261) is 2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid.
What is the SMILES notation for 2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid?
The canonical SMILES for 2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(CCN(C)C)C(=O)O.
What is the InChIKey of 2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid?
The InChIKey is XVAPWNAMHTWJTM-KWXKLSQISA-N. The full InChI is InChI=1S/C42H78N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(44(42(45)46)40-39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,45,46)/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid?
2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid has a molecular weight of 643.10 g/mol, XLogP of 13.30, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid is sourced from PubChem (CID 146293261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).