(2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride

C76H136Cl3N3O6S3 — CID 165033961

IUPAC(2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride
SMILESC.CC(C)=CCC/C(C)=C/CNCCCC1C2CC3CC(C2)CC1C3.CCS(=O)(=O)Cl.CCS(=O)(=O)N(C/C=C(\C)CCC=C(C)C)CCCC12CC3CC(CC(C3)C1)C2.CCS(=O)(=O)N(C/C=C(\C)CCC=C(C)C)CCCC12CC3CC(CC(C3)C1)C2.Cl.Cl
InChIInChI=1S/2C25H43NO2S.C23H39N.C2H5ClO2S.CH4.2ClH/c2*1-5-29(27,28)26(13-10-21(4)9-6-8-20(2)3)12-7-11-25-17-22-14-23(18-25)16-24(15-22)19-25;1-17(2)6-4-7-18(3)9-11-24-10-5-8-23-21-13-19-12-20(15-21)16-22(23)14-19;1-2-6(3,4)5;;;/h2*8,10,22-24H,5-7,9,11-19H2,1-4H3;6,9,19-24H,4-5,7-8,10-16H2,1-3H3;2H2,1H3;1H4;2*1H/b2*21-10+;18-9+;;;;
InChIKeyACHGISILQFLWBU-HRWDHOJPSA-N
MW1390.50 g/mol
LogP20.83
Rot. Bonds32

About (2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride

(2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride (PubChem CID 165033961) has the molecular formula C76H136Cl3N3O6S3 and a molecular weight of 1390.50 g/mol. Its IUPAC name is (2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride.

Molecular Properties

Compound Name(2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride
PubChem CID165033961
Molecular FormulaC76H136Cl3N3O6S3
Molecular Weight1390.50 g/mol
Exact Mass1387.87
IUPAC Name(2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride
SMILESC.CC(C)=CCC/C(C)=C/CNCCCC1C2CC3CC(C2)CC1C3.CCS(=O)(=O)Cl.CCS(=O)(=O)N(C/C=C(\C)CCC=C(C)C)CCCC12CC3CC(CC(C3)C1)C2.CCS(=O)(=O)N(C/C=C(\C)CCC=C(C)C)CCCC12CC3CC(CC(C3)C1)C2.Cl.Cl
InChIInChI=1S/2C25H43NO2S.C23H39N.C2H5ClO2S.CH4.2ClH/c2*1-5-29(27,28)26(13-10-21(4)9-6-8-20(2)3)12-7-11-25-17-22-14-23(18-25)16-24(15-22)19-25;1-17(2)6-4-7-18(3)9-11-24-10-5-8-23-21-13-19-12-20(15-21)16-22(23)14-19;1-2-6(3,4)5;;;/h2*8,10,22-24H,5-7,9,11-19H2,1-4H3;6,9,19-24H,4-5,7-8,10-16H2,1-3H3;2H2,1H3;1H4;2*1H/b2*21-10+;18-9+;;;;
InChIKeyACHGISILQFLWBU-HRWDHOJPSA-N
XLogP20.83
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001390.50
LogP ≤ 520.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride with MolForge

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Related Compounds

N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide
CID 165017817
(2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 165083551
N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylbenzenesulfonamide
CID 165017818
N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride
CID 46866182
N-(1-adamantyl)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]amino]acetamide
CID 46203480
N-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)adamantan-1-amine
CID 123302484
(2E)-N-[3-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]propyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 144804929
(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
CID 71735596
N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine
CID 154964515
3,7,11-trimethyl-N-(3-pyrrolidin-1-ylpropyl)dodeca-2,6,10-trien-1-amine
CID 72671729
N'-(3,7,11-trimethyldodeca-2,6,10-trienyl)butane-1,4-diamine
CID 123875955
(4E)-N-(2-adamantyl)-5,9-dimethyldeca-4,8-dienamide
CID 102358163

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride?
The IUPAC name of (2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride (CID 165033961) is (2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride.
What is the SMILES notation for (2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride?
The canonical SMILES for (2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride is C.CC(C)=CCC/C(C)=C/CNCCCC1C2CC3CC(C2)CC1C3.CCS(=O)(=O)Cl.CCS(=O)(=O)N(C/C=C(\C)CCC=C(C)C)CCCC12CC3CC(CC(C3)C1)C2.CCS(=O)(=O)N(C/C=C(\C)CCC=C(C)C)CCCC12CC3CC(CC(C3)C1)C2.Cl.Cl.
What is the InChIKey of (2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride?
The InChIKey is ACHGISILQFLWBU-HRWDHOJPSA-N. The full InChI is InChI=1S/2C25H43NO2S.C23H39N.C2H5ClO2S.CH4.2ClH/c2*1-5-29(27,28)26(13-10-21(4)9-6-8-20(2)3)12-7-11-25-17-22-14-23(18-25)16-24(15-22)19-25;1-17(2)6-4-7-18(3)9-11-24-10-5-8-23-21-13-19-12-20(15-21)16-22(23)14-19;1-2-6(3,4)5;;;/h2*8,10,22-24H,5-7,9,11-19H2,1-4H3;6,9,19-24H,4-5,7-8,10-16H2,1-3H3;2H2,1H3;1H4;2*1H/b2*21-10+;18-9+;;;;.
What are the key properties of (2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride?
(2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride has a molecular weight of 1390.50 g/mol, XLogP of 20.83, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride is sourced from PubChem (CID 165033961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).