(3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

C23H40N2OS — CID 143867498

About (3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

(3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (PubChem CID 143867498) has the molecular formula C23H40N2OS and a molecular weight of 392.65 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• PubChem CID: 143867498
• Molecular Formula: C23H40N2OS
• Molecular Weight: 392.65 g/mol
• Exact Mass: 392.29
• IUPAC Name: (3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• SMILES: CC12CCC/C(=C\C=C3\CCCC(O)C3)C1CCC2CCCCCNSN
• InChI: InChI=1S/C23H40N2OS/c1-23-15-6-8-19(12-11-18-7-5-10-21(26)17-18)22(23)14-13-20(23)9-3-2-4-16-25-27-24/h11-12,20-22,25-26H,2-10,13-17,24H2,1H3/b18-11-,19-12+
• InChIKey: ZQKVQTCDJZSMSQ-VHVWWYSBSA-N
• XLogP: 5.66
• TPSA: 58.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.65
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The IUPAC name of (3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (CID 143867498) is (3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

What is the SMILES notation for (3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The canonical SMILES for (3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is CC12CCC/C(=C\C=C3\CCCC(O)C3)C1CCC2CCCCCNSN.

What is the InChIKey of (3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The InChIKey is ZQKVQTCDJZSMSQ-VHVWWYSBSA-N. The full InChI is InChI=1S/C23H40N2OS/c1-23-15-6-8-19(12-11-18-7-5-10-21(26)17-18)22(23)14-13-20(23)9-3-2-4-16-25-27-24/h11-12,20-22,25-26H,2-10,13-17,24H2,1H3/b18-11-,19-12+.

What are the key properties of (3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

(3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol has a molecular weight of 392.65 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is sourced from PubChem (CID 143867498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).