N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine

C40H63N3S — CID 129125692

IUPACN'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine
SMILESNC(NC(CCC1CC=CCC1)C1CCCCC1)C1=CC(N2C3=C(CCCC3)C3C4SC5CCCCC5C4CCC32)CCC1
InChIInChI=1S/C40H63N3S/c41-40(42-34(28-14-5-2-6-15-28)24-22-27-12-3-1-4-13-27)29-16-11-17-30(26-29)43-35-20-9-7-19-33(35)38-36(43)25-23-32-31-18-8-10-21-37(31)44-39(32)38/h1,3,26-28,30-32,34,36-40,42H,2,4-25,41H2
InChIKeyBHXQURWTCWKWPU-UHFFFAOYSA-N
MW618.03 g/mol
LogP9.64
Rot. Bonds8

About N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine

N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine (PubChem CID 129125692) has the molecular formula C40H63N3S and a molecular weight of 618.03 g/mol. Its IUPAC name is N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine.

Molecular Properties

Compound NameN'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine
PubChem CID129125692
Molecular FormulaC40H63N3S
Molecular Weight618.03 g/mol
Exact Mass617.47
IUPAC NameN'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine
SMILESNC(NC(CCC1CC=CCC1)C1CCCCC1)C1=CC(N2C3=C(CCCC3)C3C4SC5CCCCC5C4CCC32)CCC1
InChIInChI=1S/C40H63N3S/c41-40(42-34(28-14-5-2-6-15-28)24-22-27-12-3-1-4-13-27)29-16-11-17-30(26-29)43-35-20-9-7-19-33(35)38-36(43)25-23-32-31-18-8-10-21-37(31)44-39(32)38/h1,3,26-28,30-32,34,36-40,42H,2,4-25,41H2
InChIKeyBHXQURWTCWKWPU-UHFFFAOYSA-N
XLogP9.64
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.03
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine?
The IUPAC name of N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine (CID 129125692) is N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine.
What is the SMILES notation for N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine?
The canonical SMILES for N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine is NC(NC(CCC1CC=CCC1)C1CCCCC1)C1=CC(N2C3=C(CCCC3)C3C4SC5CCCCC5C4CCC32)CCC1.
What is the InChIKey of N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine?
The InChIKey is BHXQURWTCWKWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63N3S/c41-40(42-34(28-14-5-2-6-15-28)24-22-27-12-3-1-4-13-27)29-16-11-17-30(26-29)43-35-20-9-7-19-33(35)38-36(43)25-23-32-31-18-8-10-21-37(31)44-39(32)38/h1,3,26-28,30-32,34,36-40,42H,2,4-25,41H2.
What are the key properties of N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine?
N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine has a molecular weight of 618.03 g/mol, XLogP of 9.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine is sourced from PubChem (CID 129125692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).