[(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium

C16H29N — CID 163147683

IUPAC[(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CCC[C@@H](C)[C@@H]2[C@H]1[NH2+][CH2-]
InChIInChI=1S/C16H29N/c1-11(2)13-8-10-16(4)9-6-7-12(3)14(16)15(13)17-5/h12-15H,1,5-10,17H2,2-4H3/t12-,13+,14-,15+,16-/m1/s1
InChIKeyMEPFTQINDGINAI-DGADGQDISA-N
MW235.41 g/mol
LogP3.14
Rot. Bonds2

About [(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium

[(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium (PubChem CID 163147683) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is [(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium.

Molecular Properties

Compound Name[(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium
PubChem CID163147683
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name[(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CCC[C@@H](C)[C@@H]2[C@H]1[NH2+][CH2-]
InChIInChI=1S/C16H29N/c1-11(2)13-8-10-16(4)9-6-7-12(3)14(16)15(13)17-5/h12-15H,1,5-10,17H2,2-4H3/t12-,13+,14-,15+,16-/m1/s1
InChIKeyMEPFTQINDGINAI-DGADGQDISA-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'}

Analyze [(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium with MolForge

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Related Compounds

(1R,2S,4aR,8S,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
CID 91489543
4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile
CID 162914787
(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,8-diol
CID 12978159
4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
CID 74931871
trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 163550244
(1S,4R,4aR,5R,6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,5-diol
CID 54754034
3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran
CID 91751068
[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
CID 3086398
(1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl) acetate
CID 21156163
[(1R,2S,3S)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
CID 70179053
3-bromo-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 175178027
(1R,3aR,5aR,7S,9aR,9bR)-2',3a,5a,6,6-pentamethyl-1-prop-1-en-2-ylspiro[2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclopropane]
CID 144681816

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium?
The IUPAC name of [(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium (CID 163147683) is [(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium.
What is the SMILES notation for [(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium?
The canonical SMILES for [(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium is C=C(C)[C@@H]1CC[C@@]2(C)CCC[C@@H](C)[C@@H]2[C@H]1[NH2+][CH2-].
What is the InChIKey of [(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium?
The InChIKey is MEPFTQINDGINAI-DGADGQDISA-N. The full InChI is InChI=1S/C16H29N/c1-11(2)13-8-10-16(4)9-6-7-12(3)14(16)15(13)17-5/h12-15H,1,5-10,17H2,2-4H3/t12-,13+,14-,15+,16-/m1/s1.
What are the key properties of [(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium?
[(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-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 [(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium is sourced from PubChem (CID 163147683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).