[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine

C25H40N2S — CID 129125693

IUPAC[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine
SMILESNCC1=CC(N2C3CCCCC3C3C4SC5CCCCC5C4CCC32)CCC1
InChIInChI=1S/C25H40N2S/c26-15-16-6-5-7-17(14-16)27-21-10-3-1-9-20(21)24-22(27)13-12-19-18-8-2-4-11-23(18)28-25(19)24/h14,17-25H,1-13,15,26H2
InChIKeySIMSTROQJDPAIN-UHFFFAOYSA-N
MW400.68 g/mol
LogP5.37
Rot. Bonds2

About [3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine

[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine (PubChem CID 129125693) has the molecular formula C25H40N2S and a molecular weight of 400.68 g/mol. Its IUPAC name is [3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine.

Molecular Properties

Compound Name[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine
PubChem CID129125693
Molecular FormulaC25H40N2S
Molecular Weight400.68 g/mol
Exact Mass400.29
IUPAC Name[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine
SMILESNCC1=CC(N2C3CCCCC3C3C4SC5CCCCC5C4CCC32)CCC1
InChIInChI=1S/C25H40N2S/c26-15-16-6-5-7-17(14-16)27-21-10-3-1-9-20(21)24-22(27)13-12-19-18-8-2-4-11-23(18)28-25(19)24/h14,17-25H,1-13,15,26H2
InChIKeySIMSTROQJDPAIN-UHFFFAOYSA-N
XLogP5.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine?
The IUPAC name of [3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine (CID 129125693) is [3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine.
What is the SMILES notation for [3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine?
The canonical SMILES for [3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine is NCC1=CC(N2C3CCCCC3C3C4SC5CCCCC5C4CCC32)CCC1.
What is the InChIKey of [3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine?
The InChIKey is SIMSTROQJDPAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2S/c26-15-16-6-5-7-17(14-16)27-21-10-3-1-9-20(21)24-22(27)13-12-19-18-8-2-4-11-23(18)28-25(19)24/h14,17-25H,1-13,15,26H2.
What are the key properties of [3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine?
[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine has a molecular weight of 400.68 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icosan-9-yl)cyclohexen-1-yl]methanamine is sourced from PubChem (CID 129125693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).