4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene

C24H48N2S — CID 145379195

IUPAC4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene
SMILESC=C.C=CC(CC(=C)CCC1CCC(N)CC1)SCCCCCCN.CC
InChIInChI=1S/C20H38N2S.C2H6.C2H4/c1-3-20(23-15-7-5-4-6-14-21)16-17(2)8-9-18-10-12-19(22)13-11-18;2*1-2/h3,18-20H,1-2,4-16,21-22H2;1-2H3;1-2H2
InChIKeyIUSIRHVIDNRZDY-UHFFFAOYSA-N
MW396.73 g/mol
LogP6.87
Rot. Bonds13

About 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene

4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene (PubChem CID 145379195) has the molecular formula C24H48N2S and a molecular weight of 396.73 g/mol. Its IUPAC name is 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene.

Molecular Properties

Compound Name4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene
PubChem CID145379195
Molecular FormulaC24H48N2S
Molecular Weight396.73 g/mol
Exact Mass396.35
IUPAC Name4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene
SMILESC=C.C=CC(CC(=C)CCC1CCC(N)CC1)SCCCCCCN.CC
InChIInChI=1S/C20H38N2S.C2H6.C2H4/c1-3-20(23-15-7-5-4-6-14-21)16-17(2)8-9-18-10-12-19(22)13-11-18;2*1-2/h3,18-20H,1-2,4-16,21-22H2;1-2H3;1-2H2
InChIKeyIUSIRHVIDNRZDY-UHFFFAOYSA-N
XLogP6.87
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.73
LogP ≤ 56.87
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'}

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Related Compounds

2,6-Dipentyl-2,3-bis(prop-2-enyl)thian-4-amine
CID 70522982
Ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine
CID 143782987
CID 156422232
CID 156422232
1-(Thian-4-yl)hept-6-en-2-amine
CID 105153095
1-(Thian-4-yl)hex-5-en-2-amine
CID 105153406
4-Methyl-1-(thian-4-yl)pent-4-en-2-amine
CID 105163009
4-Methylidene-1-(thian-4-yl)hexan-2-amine
CID 105163953
5-Methyl-1-(thian-4-yl)hex-5-en-2-amine
CID 105182555
1-(Thian-4-yl)non-8-en-2-amine
CID 107011382
4-[5-(6-Aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine
CID 145379196

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene?
The IUPAC name of 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene (CID 145379195) is 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene.
What is the SMILES notation for 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene?
The canonical SMILES for 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene is C=C.C=CC(CC(=C)CCC1CCC(N)CC1)SCCCCCCN.CC.
What is the InChIKey of 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene?
The InChIKey is IUSIRHVIDNRZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2S.C2H6.C2H4/c1-3-20(23-15-7-5-4-6-14-21)16-17(2)8-9-18-10-12-19(22)13-11-18;2*1-2/h3,18-20H,1-2,4-16,21-22H2;1-2H3;1-2H2.
What are the key properties of 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene?
4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene has a molecular weight of 396.73 g/mol, XLogP of 6.87, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene is sourced from PubChem (CID 145379195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).