(2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene

C18H29N — CID 140795334

IUPAC(2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILES[C-]#[N+][C@H]1CC[C@@]2(C)C(=CCC(C(C)C)C2C(C)C)C1
InChIInChI=1S/C18H29N/c1-12(2)16-8-7-14-11-15(19-6)9-10-18(14,5)17(16)13(3)4/h7,12-13,15-17H,8-11H2,1-5H3/t15-,16?,17?,18-/m0/s1
InChIKeyMPZRNJJMMYWALX-BFWZDYSYSA-N
MW259.44 g/mol
LogP5.34
Rot. Bonds2

About (2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene

(2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene (PubChem CID 140795334) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is (2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene
PubChem CID140795334
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name(2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILES[C-]#[N+][C@H]1CC[C@@]2(C)C(=CCC(C(C)C)C2C(C)C)C1
InChIInChI=1S/C18H29N/c1-12(2)16-8-7-14-11-15(19-6)9-10-18(14,5)17(16)13(3)4/h7,12-13,15-17H,8-11H2,1-5H3/t15-,16?,17?,18-/m0/s1
InChIKeyMPZRNJJMMYWALX-BFWZDYSYSA-N
XLogP5.34
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The IUPAC name of (2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene (CID 140795334) is (2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene.
What is the SMILES notation for (2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The canonical SMILES for (2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene is [C-]#[N+][C@H]1CC[C@@]2(C)C(=CCC(C(C)C)C2C(C)C)C1.
What is the InChIKey of (2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The InChIKey is MPZRNJJMMYWALX-BFWZDYSYSA-N. The full InChI is InChI=1S/C18H29N/c1-12(2)16-8-7-14-11-15(19-6)9-10-18(14,5)17(16)13(3)4/h7,12-13,15-17H,8-11H2,1-5H3/t15-,16?,17?,18-/m0/s1.
What are the key properties of (2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene?
(2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene has a molecular weight of 259.44 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene is sourced from PubChem (CID 140795334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).