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

C28H45N — CID 143827555

IUPACbuta-1,3-diene;ethane;13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
SMILESC=CC=C.CC.[H]/N=C1/C=C2CC(CC)C3C(CCC4(C=C)C(C)CCC34)C2CC1
InChIInChI=1S/C22H33N.C4H6.C2H6/c1-4-15-12-16-13-17(23)7-8-18(16)19-10-11-22(5-2)14(3)6-9-20(22)21(15)19;1-3-4-2;1-2/h5,13-15,18-21,23H,2,4,6-12H2,1,3H3;3-4H,1-2H2;1-2H3/b23-17+;;
InChIKeyVTHQMHCSZSHKKI-DQKALADDSA-N
MW395.68 g/mol
LogP8.40
Rot. Bonds3

About buta-1,3-diene;ethane;13-ethenyl-7-ethyl-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-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine (PubChem CID 143827555) has the molecular formula C28H45N and a molecular weight of 395.68 g/mol. Its IUPAC name is buta-1,3-diene;ethane;13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
PubChem CID143827555
Molecular FormulaC28H45N
Molecular Weight395.68 g/mol
Exact Mass395.36
IUPAC Namebuta-1,3-diene;ethane;13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
SMILESC=CC=C.CC.[H]/N=C1/C=C2CC(CC)C3C(CCC4(C=C)C(C)CCC34)C2CC1
InChIInChI=1S/C22H33N.C4H6.C2H6/c1-4-15-12-16-13-17(23)7-8-18(16)19-10-11-22(5-2)14(3)6-9-20(22)21(15)19;1-3-4-2;1-2/h5,13-15,18-21,23H,2,4,6-12H2,1,3H3;3-4H,1-2H2;1-2H3/b23-17+;;
InChIKeyVTHQMHCSZSHKKI-DQKALADDSA-N
XLogP8.40
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.68
LogP ≤ 58.40
H-Bond Donors ≤ 51
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 buta-1,3-diene;ethane;13-ethenyl-7-ethyl-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-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine (CID 143827555) is buta-1,3-diene;ethane;13-ethenyl-7-ethyl-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-7-ethyl-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-7-ethyl-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=C2CC(CC)C3C(CCC4(C=C)C(C)CCC34)C2CC1.
What is the InChIKey of buta-1,3-diene;ethane;13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?
The InChIKey is VTHQMHCSZSHKKI-DQKALADDSA-N. The full InChI is InChI=1S/C22H33N.C4H6.C2H6/c1-4-15-12-16-13-17(23)7-8-18(16)19-10-11-22(5-2)14(3)6-9-20(22)21(15)19;1-3-4-2;1-2/h5,13-15,18-21,23H,2,4,6-12H2,1,3H3;3-4H,1-2H2;1-2H3/b23-17+;;.
What are the key properties of buta-1,3-diene;ethane;13-ethenyl-7-ethyl-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-7-ethyl-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 395.68 g/mol, XLogP of 8.40, 3 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-7-ethyl-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 143827555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).