(4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium

C16H29N — CID 163151965

IUPAC(4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium
SMILES[CH2-][NH2+]C12CCC(C)=CC1C(C(C)C)CCC2C
InChIInChI=1S/C16H29N/c1-11(2)14-7-6-13(4)16(17-5)9-8-12(3)10-15(14)16/h10-11,13-15H,5-9,17H2,1-4H3
InChIKeyNRDAXKNBRCSDPT-UHFFFAOYSA-N
MW235.41 g/mol
LogP3.14
Rot. Bonds2

About (4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium

(4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium (PubChem CID 163151965) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is (4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium.

Molecular Properties

Compound Name(4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium
PubChem CID163151965
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name(4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium
SMILES[CH2-][NH2+]C12CCC(C)=CC1C(C(C)C)CCC2C
InChIInChI=1S/C16H29N/c1-11(2)14-7-6-13(4)16(17-5)9-8-12(3)10-15(14)16/h10-11,13-15H,5-9,17H2,1-4H3
InChIKeyNRDAXKNBRCSDPT-UHFFFAOYSA-N
XLogP3.14
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
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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Related Compounds

(1R,4R,4aS)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
CID 91748042
(1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol
CID 155541690
(5R,6S,9R,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-ol
CID 135019810
(1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol
CID 139591646
(4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 11390729
(5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene
CID 171119359
(5R,6S,9R,10S)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene
CID 44512489
(3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
CID 25104905
(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol
CID 44566866
4,7-dimethyl-1-propan-2-yl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-ol
CID 162899785
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205
(1R,5S,6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene
CID 162922247

Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium?
The IUPAC name of (4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium (CID 163151965) is (4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium.
What is the SMILES notation for (4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium?
The canonical SMILES for (4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium is [CH2-][NH2+]C12CCC(C)=CC1C(C(C)C)CCC2C.
What is the InChIKey of (4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium?
The InChIKey is NRDAXKNBRCSDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-11(2)14-7-6-13(4)16(17-5)9-8-12(3)10-15(14)16/h10-11,13-15H,5-9,17H2,1-4H3.
What are the key properties of (4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium?
(4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium has a molecular weight of 235.41 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium is sourced from PubChem (CID 163151965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).