2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine

C21H37N3S2 — CID 146326101

About 2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine

2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine (PubChem CID 146326101) has the molecular formula C21H37N3S2 and a molecular weight of 395.68 g/mol. Its IUPAC name is 2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine
• PubChem CID: 146326101
• Molecular Formula: C21H37N3S2
• Molecular Weight: 395.68 g/mol
• Exact Mass: 395.24
• IUPAC Name: 2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine
• SMILES: CC1CCC2C(CC=C3CCC(SSCCN=C(N)N)CCC32C)C1C
• InChI: InChI=1S/C21H37N3S2/c1-14-4-9-19-18(15(14)2)8-6-16-5-7-17(10-11-21(16,19)3)26-25-13-12-24-20(22)23/h6,14-15,17-19H,4-5,7-13H2,1-3H3,(H4,22,23,24)
• InChIKey: SCJHLASGWVWZLO-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 64.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine?

The IUPAC name of 2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine (CID 146326101) is 2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine.

What is the SMILES notation for 2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine?

The canonical SMILES for 2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine is CC1CCC2C(CC=C3CCC(SSCCN=C(N)N)CCC32C)C1C.

What is the InChIKey of 2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine?

The InChIKey is SCJHLASGWVWZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3S2/c1-14-4-9-19-18(15(14)2)8-6-16-5-7-17(10-11-21(16,19)3)26-25-13-12-24-20(22)23/h6,14-15,17-19H,4-5,7-13H2,1-3H3,(H4,22,23,24).

What are the key properties of 2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine?

2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine has a molecular weight of 395.68 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3,4,11a-trimethyl-1,2,3,4,4a,5,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-9-yl)disulfanyl]ethyl]guanidine is sourced from PubChem (CID 146326101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).