(3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine

C33H57N — CID 142408448

IUPAC(3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine
SMILES[H]/N=C/C[C@H](C[C@H]1[C@H](C)[C@@H](C[C@]2(CC)C=C2C(=C)C)CCC1(C)C)C(C)([C@H](C)C(=C)C)C(C)(C)C
InChIInChI=1S/C33H57N/c1-14-33(21-29(33)23(4)5)20-26-15-17-31(11,12)28(24(26)6)19-27(16-18-34)32(13,30(8,9)10)25(7)22(2)3/h18,21,24-28,34H,2,4,14-17,19-20H2,1,3,5-13H3/b34-18+/t24-,25-,26-,27-,28+,32?,33-/m1/s1
InChIKeySHJVPMDBLMVFPX-WGJIGMMVSA-N
MW467.83 g/mol
LogP10.29
Rot. Bonds11

About (3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine

(3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine (PubChem CID 142408448) has the molecular formula C33H57N and a molecular weight of 467.83 g/mol. Its IUPAC name is (3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine.

Molecular Properties

Compound Name(3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine
PubChem CID142408448
Molecular FormulaC33H57N
Molecular Weight467.83 g/mol
Exact Mass467.45
IUPAC Name(3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine
SMILES[H]/N=C/C[C@H](C[C@H]1[C@H](C)[C@@H](C[C@]2(CC)C=C2C(=C)C)CCC1(C)C)C(C)([C@H](C)C(=C)C)C(C)(C)C
InChIInChI=1S/C33H57N/c1-14-33(21-29(33)23(4)5)20-26-15-17-31(11,12)28(24(26)6)19-27(16-18-34)32(13,30(8,9)10)25(7)22(2)3/h18,21,24-28,34H,2,4,14-17,19-20H2,1,3,5-13H3/b34-18+/t24-,25-,26-,27-,28+,32?,33-/m1/s1
InChIKeySHJVPMDBLMVFPX-WGJIGMMVSA-N
XLogP10.29
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.83
LogP ≤ 510.29
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'}

Analyze (3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine?
The IUPAC name of (3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine (CID 142408448) is (3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine.
What is the SMILES notation for (3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine?
The canonical SMILES for (3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine is [H]/N=C/C[C@H](C[C@H]1[C@H](C)[C@@H](C[C@]2(CC)C=C2C(=C)C)CCC1(C)C)C(C)([C@H](C)C(=C)C)C(C)(C)C.
What is the InChIKey of (3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine?
The InChIKey is SHJVPMDBLMVFPX-WGJIGMMVSA-N. The full InChI is InChI=1S/C33H57N/c1-14-33(21-29(33)23(4)5)20-26-15-17-31(11,12)28(24(26)6)19-27(16-18-34)32(13,30(8,9)10)25(7)22(2)3/h18,21,24-28,34H,2,4,14-17,19-20H2,1,3,5-13H3/b34-18+/t24-,25-,26-,27-,28+,32?,33-/m1/s1.
What are the key properties of (3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine?
(3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine has a molecular weight of 467.83 g/mol, XLogP of 10.29, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-tert-butyl-3-[[(1S,5R,6R)-5-[[(1R)-1-ethyl-2-prop-1-en-2-ylcycloprop-2-en-1-yl]methyl]-2,2,6-trimethylcyclohexyl]methyl]-4,5,6-trimethylhept-6-en-1-imine is sourced from PubChem (CID 142408448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).