buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine

C26H41N — CID 143827558

About buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine

buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine (PubChem CID 143827558) has the molecular formula C26H41N and a molecular weight of 367.62 g/mol. Its IUPAC name is buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine.

Molecular Properties

• Compound Name: buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
• PubChem CID: 143827558
• Molecular Formula: C26H41N
• Molecular Weight: 367.62 g/mol
• Exact Mass: 367.32
• IUPAC Name: buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
• SMILES: C=CC=C.CC.[H]/N=C1/C=C2CCC3C(CCC4(C=C)C(C)CCC34)C2CC1
• InChI: InChI=1S/C20H29N.C4H6.C2H6/c1-3-20-11-10-17-16-8-6-15(21)12-14(16)5-7-18(17)19(20)9-4-13(20)2;1-3-4-2;1-2/h3,12-13,16-19,21H,1,4-11H2,2H3;3-4H,1-2H2;1-2H3/b21-15+
• InChIKey: ISBXWWCNVMJEHW-SMHPQPFFSA-N
• XLogP: 7.77
• TPSA: 23.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.62
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?

The IUPAC name of buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine (CID 143827558) is buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine.

What is the SMILES notation for buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?

The canonical SMILES for buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine is C=CC=C.CC.[H]/N=C1/C=C2CCC3C(CCC4(C=C)C(C)CCC34)C2CC1.

What is the InChIKey of buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?

The InChIKey is ISBXWWCNVMJEHW-SMHPQPFFSA-N. The full InChI is InChI=1S/C20H29N.C4H6.C2H6/c1-3-20-11-10-17-16-8-6-15(21)12-14(16)5-7-18(17)19(20)9-4-13(20)2;1-3-4-2;1-2/h3,12-13,16-19,21H,1,4-11H2,2H3;3-4H,1-2H2;1-2H3/b21-15+;;.

What are the key properties of buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?

buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine has a molecular weight of 367.62 g/mol, XLogP of 7.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;ethane;13-ethenyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine is sourced from PubChem (CID 143827558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).