3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine

C24H35N — CID 156742635

IUPAC3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine
SMILESC=C/N=C/C(=C)C(=C)C1(C)CCC2C(CC=C3CCCCC32C)C1C
InChIInChI=1S/C24H35N/c1-7-25-16-17(2)18(3)23(5)15-13-22-21(19(23)4)12-11-20-10-8-9-14-24(20,22)6/h7,11,16,19,21-22H,1-3,8-10,12-15H2,4-6H3/b25-16+
InChIKeyRRXCILKXESIGCX-PCLIKHOPSA-N
MW337.55 g/mol
LogP6.89
Rot. Bonds4

About 3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine

3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine (PubChem CID 156742635) has the molecular formula C24H35N and a molecular weight of 337.55 g/mol. Its IUPAC name is 3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine.

Molecular Properties

Compound Name3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine
PubChem CID156742635
Molecular FormulaC24H35N
Molecular Weight337.55 g/mol
Exact Mass337.28
IUPAC Name3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine
SMILESC=C/N=C/C(=C)C(=C)C1(C)CCC2C(CC=C3CCCCC32C)C1C
InChIInChI=1S/C24H35N/c1-7-25-16-17(2)18(3)23(5)15-13-22-21(19(23)4)12-11-20-10-8-9-14-24(20,22)6/h7,11,16,19,21-22H,1-3,8-10,12-15H2,4-6H3/b25-16+
InChIKeyRRXCILKXESIGCX-PCLIKHOPSA-N
XLogP6.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine?
The IUPAC name of 3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine (CID 156742635) is 3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine.
What is the SMILES notation for 3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine?
The canonical SMILES for 3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine is C=C/N=C/C(=C)C(=C)C1(C)CCC2C(CC=C3CCCCC32C)C1C.
What is the InChIKey of 3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine?
The InChIKey is RRXCILKXESIGCX-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H35N/c1-7-25-16-17(2)18(3)23(5)15-13-22-21(19(23)4)12-11-20-10-8-9-14-24(20,22)6/h7,11,16,19,21-22H,1-3,8-10,12-15H2,4-6H3/b25-16+.
What are the key properties of 3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine?
3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine has a molecular weight of 337.55 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)-N-ethenyl-2-methylidenebut-3-en-1-imine is sourced from PubChem (CID 156742635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).