N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine

C23H34N2O — CID 66572385

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine
SMILESCC(C)=CCC/C(C)=C/CNCCN[C@]12O[C@@H]3[C@@H]4[C@H]5[C@H]6C[C@@H]([C@@H]5[C@@H]41)[C@@H]2[C@H]63
InChIInChI=1S/C23H34N2O/c1-12(2)5-4-6-13(3)7-8-24-9-10-25-23-20-15-11-14-16-17(15)21(23)19(16)22(26-23)18(14)20/h5,7,14-22,24-25H,4,6,8-11H2,1-3H3/b13-7+/t14-,15+,16+,17+,18+,19-,20-,21+,22+,23-/m1/s1
InChIKeyQQXUUMQSOLWVHI-UXNTZJQISA-N
MW354.54 g/mol
LogP3.34
Rot. Bonds9

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine (PubChem CID 66572385) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine
PubChem CID66572385
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine
SMILESCC(C)=CCC/C(C)=C/CNCCN[C@]12O[C@@H]3[C@@H]4[C@H]5[C@H]6C[C@@H]([C@@H]5[C@@H]41)[C@@H]2[C@H]63
InChIInChI=1S/C23H34N2O/c1-12(2)5-4-6-13(3)7-8-24-9-10-25-23-20-15-11-14-16-17(15)21(23)19(16)22(26-23)18(14)20/h5,7,14-22,24-25H,4,6,8-11H2,1-3H3/b13-7+/t14-,15+,16+,17+,18+,19-,20-,21+,22+,23-/m1/s1
InChIKeyQQXUUMQSOLWVHI-UXNTZJQISA-N
XLogP3.34
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine with MolForge

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Related Compounds

(2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 165083551
N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride
CID 46866182
(2E)-N-[2-(aziridin-1-yl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 5365864
N-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)adamantan-1-amine
CID 123302484
N'-(3,7,11-trimethyldodeca-2,6,10-trienyl)butane-1,4-diamine
CID 123875955
1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]cyclopropane-1-carboxylic acid
CID 151276822
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-methyl-4-methylidenecyclohexyl)ethane-1,2-diamine;molecular hydrogen
CID 143948031
3,7-dimethyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine
CID 123672303
3,7,11-trimethyl-N-(3-pyrrolidin-1-ylpropyl)dodeca-2,6,10-trien-1-amine
CID 72671729
N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine
CID 147822843
N-(1-adamantyl)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]amino]acetamide
CID 46203480
(2E)-N-[3-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]propyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 144804929

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine (CID 66572385) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine is CC(C)=CCC/C(C)=C/CNCCN[C@]12O[C@@H]3[C@@H]4[C@H]5[C@H]6C[C@@H]([C@@H]5[C@@H]41)[C@@H]2[C@H]63.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine?
The InChIKey is QQXUUMQSOLWVHI-UXNTZJQISA-N. The full InChI is InChI=1S/C23H34N2O/c1-12(2)5-4-6-13(3)7-8-24-9-10-25-23-20-15-11-14-16-17(15)21(23)19(16)22(26-23)18(14)20/h5,7,14-22,24-25H,4,6,8-11H2,1-3H3/b13-7+/t14-,15+,16+,17+,18+,19-,20-,21+,22+,23-/m1/s1.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine has a molecular weight of 354.54 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[(1R,2S,3R,4R,6S,7R,8S,9S,10S,12S)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 66572385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).