2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine

C34H60N2 — CID 59042364

About 2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine

2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine (PubChem CID 59042364) has the molecular formula C34H60N2 and a molecular weight of 496.87 g/mol. Its IUPAC name is 2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine.

Molecular Properties

• Compound Name: 2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine
• PubChem CID: 59042364
• Molecular Formula: C34H60N2
• Molecular Weight: 496.87 g/mol
• Exact Mass: 496.48
• IUPAC Name: 2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine
• SMILES: C=C(C)C(C)C1C2CCC3C4(C)CCC(C)C(C)(C)C4CCC3(C)C2(C)CCC1(C)CCN/N=C/C
• InChI: InChI=1S/C34H60N2/c1-12-35-36-22-21-31(8)19-20-33(10)26(29(31)25(5)23(2)3)13-14-28-32(9)17-15-24(4)30(6,7)27(32)16-18-34(28,33)11/h12,24-29,36H,2,13-22H2,1,3-11H3/b35-12+
• InChIKey: WMKJHGGZXPMHOQ-RHQFVSDJSA-N
• XLogP: 9.51
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.87
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine?

The IUPAC name of 2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine (CID 59042364) is 2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine.

What is the SMILES notation for 2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine?

The canonical SMILES for 2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine is C=C(C)C(C)C1C2CCC3C4(C)CCC(C)C(C)(C)C4CCC3(C)C2(C)CCC1(C)CCN/N=C/C.

What is the InChIKey of 2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine?

The InChIKey is WMKJHGGZXPMHOQ-RHQFVSDJSA-N. The full InChI is InChI=1S/C34H60N2/c1-12-35-36-22-21-31(8)19-20-33(10)26(29(31)25(5)23(2)3)13-14-28-32(9)17-15-24(4)30(6,7)27(32)16-18-34(28,33)11/h12,24-29,36H,2,13-22H2,1,3-11H3/b35-12+.

What are the key properties of 2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine?

2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine has a molecular weight of 496.87 g/mol, XLogP of 9.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine is sourced from PubChem (CID 59042364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).