(1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium

C12H21N4+ — CID 163615925

IUPAC(1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium
SMILES[H]/N=C1C(=N\[H])\C(C)=CC2C\1CC(C)C([NH3+])C2N
InChIInChI=1S/C12H20N4/c1-5-3-7-8(11(15)9(5)13)4-6(2)10(14)12(7)16/h3,6-8,10,12-13,15H,4,14,16H2,1-2H3/p+1/b13-9+,15-11-
InChIKeyHKAMPOQXYCXZBA-KUFLNFLFSA-O
MW221.33 g/mol
LogP0.20
Rot. Bonds

About (1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium

(1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium (PubChem CID 163615925) has the molecular formula C12H21N4+ and a molecular weight of 221.33 g/mol. Its IUPAC name is (1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium.

Molecular Properties

Compound Name(1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium
PubChem CID163615925
Molecular FormulaC12H21N4+
Molecular Weight221.33 g/mol
Exact Mass221.18
IUPAC Name(1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium
SMILES[H]/N=C1C(=N\[H])\C(C)=CC2C\1CC(C)C([NH3+])C2N
InChIInChI=1S/C12H20N4/c1-5-3-7-8(11(15)9(5)13)4-6(2)10(14)12(7)16/h3,6-8,10,12-13,15H,4,14,16H2,1-2H3/p+1/b13-9+,15-11-
InChIKeyHKAMPOQXYCXZBA-KUFLNFLFSA-O
XLogP0.20
TPSA101.36 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-imino-1,2,4-trimethylpiperidin-3-amine
CID 174333985
2,4,6-trimethylbicyclo[3.2.0]hept-6-ene
CID 140744429
2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one
CID 170072121
4,5-dimethylcyclohexane-1,2-diimine
CID 123662086
3,7-dimethyl-2-propan-2-ylidenecyclohept-3-en-1-imine
CID 168914337
trans-(1R,2R)-2-methylcyclopropan-1-amine
CID 12953691
4-ethyl-6-methylcyclohex-2-en-1-imine
CID 123694075
(4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 129317124
4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 102194316
(4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 91747338
2,3,4,6-tetramethylcyclohexa-2,4-dien-1-amine
CID 155311440
4-methyl-3-(2-methylphenyl)cyclohexan-1-amine
CID 165497411

Frequently Asked Questions

What is the IUPAC name of (1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium?
The IUPAC name of (1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium (CID 163615925) is (1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium.
What is the SMILES notation for (1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium?
The canonical SMILES for (1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium is [H]/N=C1C(=N\[H])\C(C)=CC2C\1CC(C)C([NH3+])C2N.
What is the InChIKey of (1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium?
The InChIKey is HKAMPOQXYCXZBA-KUFLNFLFSA-O. The full InChI is InChI=1S/C12H20N4/c1-5-3-7-8(11(15)9(5)13)4-6(2)10(14)12(7)16/h3,6-8,10,12-13,15H,4,14,16H2,1-2H3/p+1/b13-9+,15-11-.
What are the key properties of (1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium?
(1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium has a molecular weight of 221.33 g/mol, XLogP of 0.20, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-5,6-diimino-3,7-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)azanium is sourced from PubChem (CID 163615925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).