1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine

C10H18N3+ — CID 172567504

IUPAC1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine
SMILES[H]/N=C(C1=CCC[N+](C)(C)C1)\C(C)=N\[H]
InChIInChI=1S/C10H18N3/c1-8(11)10(12)9-5-4-6-13(2,3)7-9/h5,11-12H,4,6-7H2,1-3H3/q+1/b11-8+,12-10+
InChIKeyTVSPGFGMFKLXGC-TXSAMIJNSA-N
MW180.28 g/mol
LogP1.45
Rot. Bonds2

About 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine

1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine (PubChem CID 172567504) has the molecular formula C10H18N3+ and a molecular weight of 180.28 g/mol. Its IUPAC name is 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine.

Molecular Properties

Compound Name1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine
PubChem CID172567504
Molecular FormulaC10H18N3+
Molecular Weight180.28 g/mol
Exact Mass180.15
IUPAC Name1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine
SMILES[H]/N=C(C1=CCC[N+](C)(C)C1)\C(C)=N\[H]
InChIInChI=1S/C10H18N3/c1-8(11)10(12)9-5-4-6-13(2,3)7-9/h5,11-12H,4,6-7H2,1-3H3/q+1/b11-8+,12-10+
InChIKeyTVSPGFGMFKLXGC-TXSAMIJNSA-N
XLogP1.45
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4E,7E)-7-(difluoromethyl)-N-(1-fluoropropyl)-3-imino-N,4-dimethylnona-4,7-dien-1-amine
CID 173989793
(Z)-5,5,5-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pent-2-ene-1,4-diimine
CID 144984119
(E)-N-methoxy-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanimine
CID 14326939
(NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pent-4-enylidene]hydroxylamine
CID 14330048
(NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentylidene]hydroxylamine
CID 15598787
(E)-N-methoxy-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine
CID 15598794
N,N-dipropyl-4,5,6,7-tetrahydro-2H-indol-5-amine
CID 23463958
N-methoxy-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-imine
CID 53840880
5-Propan-2-yl-2,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 57530991
(E)-N-methoxy-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-imine
CID 58575739
N-methoxy-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanimine
CID 72729998
N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pent-4-enylidene]hydroxylamine
CID 72730027

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine?
The IUPAC name of 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine (CID 172567504) is 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine.
What is the SMILES notation for 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine?
The canonical SMILES for 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine is [H]/N=C(C1=CCC[N+](C)(C)C1)\C(C)=N\[H].
What is the InChIKey of 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine?
The InChIKey is TVSPGFGMFKLXGC-TXSAMIJNSA-N. The full InChI is InChI=1S/C10H18N3/c1-8(11)10(12)9-5-4-6-13(2,3)7-9/h5,11-12H,4,6-7H2,1-3H3/q+1/b11-8+,12-10+.
What are the key properties of 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine?
1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine has a molecular weight of 180.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine is sourced from PubChem (CID 172567504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).