[(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine

C29H51N — CID 145011815

IUPAC[(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine
SMILES[H]/N=C/[C@@H]1CC[C@@]2(C)C(CC/C=C3/C[C@@H](C)CC[C@@]31C)CC[C@@H]2[C@H](C)CCCC(C)C
InChIInChI=1S/C29H51N/c1-21(2)9-7-10-23(4)27-14-13-24-11-8-12-25-19-22(3)15-17-28(25,5)26(20-30)16-18-29(24,27)6/h12,20-24,26-27,30H,7-11,13-19H2,1-6H3/b25-12-,30-20+/t22-,23+,24?,26-,27+,28-,29-/m0/s1
InChIKeyIHWFBOFJQXROGT-HOKTZUIYSA-N
MW413.73 g/mol
LogP9.07
Rot. Bonds6

About [(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine

[(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine (PubChem CID 145011815) has the molecular formula C29H51N and a molecular weight of 413.73 g/mol. Its IUPAC name is [(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine.

Molecular Properties

Compound Name[(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine
PubChem CID145011815
Molecular FormulaC29H51N
Molecular Weight413.73 g/mol
Exact Mass413.40
IUPAC Name[(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine
SMILES[H]/N=C/[C@@H]1CC[C@@]2(C)C(CC/C=C3/C[C@@H](C)CC[C@@]31C)CC[C@@H]2[C@H](C)CCCC(C)C
InChIInChI=1S/C29H51N/c1-21(2)9-7-10-23(4)27-14-13-24-11-8-12-25-19-22(3)15-17-28(25,5)26(20-30)16-18-29(24,27)6/h12,20-24,26-27,30H,7-11,13-19H2,1-6H3/b25-12-,30-20+/t22-,23+,24?,26-,27+,28-,29-/m0/s1
InChIKeyIHWFBOFJQXROGT-HOKTZUIYSA-N
XLogP9.07
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 59.07
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine?
The IUPAC name of [(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine (CID 145011815) is [(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine.
What is the SMILES notation for [(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine?
The canonical SMILES for [(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine is [H]/N=C/[C@@H]1CC[C@@]2(C)C(CC/C=C3/C[C@@H](C)CC[C@@]31C)CC[C@@H]2[C@H](C)CCCC(C)C.
What is the InChIKey of [(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine?
The InChIKey is IHWFBOFJQXROGT-HOKTZUIYSA-N. The full InChI is InChI=1S/C29H51N/c1-21(2)9-7-10-23(4)27-14-13-24-11-8-12-25-19-22(3)15-17-28(25,5)26(20-30)16-18-29(24,27)6/h12,20-24,26-27,30H,7-11,13-19H2,1-6H3/b25-12-,30-20+/t22-,23+,24?,26-,27+,28-,29-/m0/s1.
What are the key properties of [(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine?
[(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine has a molecular weight of 413.73 g/mol, XLogP of 9.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6R,12Z,15S)-1,5,15-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2-tricyclo[11.4.0.05,9]heptadec-12-enyl]methanimine is sourced from PubChem (CID 145011815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).