12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide

C28H53N3O — CID 147273450

IUPAC12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide
SMILESCN(C)CCCN(CCCN(C)C)C(=O)CCCCCCCCCCCC1C2=CCCC21
InChIInChI=1S/C28H53N3O/c1-29(2)21-15-23-31(24-16-22-30(3)4)28(32)20-13-11-9-7-5-6-8-10-12-17-25-26-18-14-19-27(25)26/h18,25,27H,5-17,19-24H2,1-4H3
InChIKeyCQWWWGXVFLDCNI-UHFFFAOYSA-N
MW447.75 g/mol
LogP5.98
Rot. Bonds20

About 12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide

12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide (PubChem CID 147273450) has the molecular formula C28H53N3O and a molecular weight of 447.75 g/mol. Its IUPAC name is 12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide.

Molecular Properties

Compound Name12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide
PubChem CID147273450
Molecular FormulaC28H53N3O
Molecular Weight447.75 g/mol
Exact Mass447.42
IUPAC Name12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide
SMILESCN(C)CCCN(CCCN(C)C)C(=O)CCCCCCCCCCCC1C2=CCCC21
InChIInChI=1S/C28H53N3O/c1-29(2)21-15-23-31(24-16-22-30(3)4)28(32)20-13-11-9-7-5-6-8-10-12-17-25-26-18-14-19-27(25)26/h18,25,27H,5-17,19-24H2,1-4H3
InChIKeyCQWWWGXVFLDCNI-UHFFFAOYSA-N
XLogP5.98
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.75
LogP ≤ 55.98
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'}

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Related Compounds

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CID 73835834
9-Methyl-11-hexadecenoic acid pyrrolidide
CID 129726335
N-oleoyl-4-nonylpiperidine
CID 129727944
N-oleoyl-4-propylpiperidine
CID 129727964
2-Methyl-13-icosenoic acid pyrrolidide
CID 129853880
7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
CID 134923110
2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
CID 134923150
(6R)-6,10-dimethyl-1-piperidin-1-ylundec-9-en-1-one
CID 166447396
N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-propylcyclopentanecarboxamide
CID 56704224
Pyrrolidine, 1-(1-oxo-14-methyl-8-hexadecenyl)-
CID 5370365
Pyrrolidine, 1-(1-oxo-7-methyl-8-hexadecenyl)-
CID 5370367
(1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide
CID 102245479

Frequently Asked Questions

What is the IUPAC name of 12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide?
The IUPAC name of 12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide (CID 147273450) is 12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide.
What is the SMILES notation for 12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide?
The canonical SMILES for 12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide is CN(C)CCCN(CCCN(C)C)C(=O)CCCCCCCCCCCC1C2=CCCC21.
What is the InChIKey of 12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide?
The InChIKey is CQWWWGXVFLDCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N3O/c1-29(2)21-15-23-31(24-16-22-30(3)4)28(32)20-13-11-9-7-5-6-8-10-12-17-25-26-18-14-19-27(25)26/h18,25,27H,5-17,19-24H2,1-4H3.
What are the key properties of 12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide?
12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide has a molecular weight of 447.75 g/mol, XLogP of 5.98, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide is sourced from PubChem (CID 147273450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).