(NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine

C17H32N3S+ — CID 172566862

IUPAC(NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine
SMILES[H]/N=C(CCCCCCC)/C(=N\S)C1=CCC[N+](C)(CC)C1
InChIInChI=1S/C17H31N3S/c1-4-6-7-8-9-12-16(18)17(19-21)15-11-10-13-20(3,5-2)14-15/h11,18H,4-10,12-14H2,1-3H3/p+1/b18-16+,19-17-
InChIKeyBVCIUPAPMCEQHU-KZTQHSAISA-O
MW310.53 g/mol
LogP4.45
Rot. Bonds9

About (NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine

(NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine (PubChem CID 172566862) has the molecular formula C17H32N3S+ and a molecular weight of 310.53 g/mol. Its IUPAC name is (NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine
PubChem CID172566862
Molecular FormulaC17H32N3S+
Molecular Weight310.53 g/mol
Exact Mass310.23
IUPAC Name(NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine
SMILES[H]/N=C(CCCCCCC)/C(=N\S)C1=CCC[N+](C)(CC)C1
InChIInChI=1S/C17H31N3S/c1-4-6-7-8-9-12-16(18)17(19-21)15-11-10-13-20(3,5-2)14-15/h11,18H,4-10,12-14H2,1-3H3/p+1/b18-16+,19-17-
InChIKeyBVCIUPAPMCEQHU-KZTQHSAISA-O
XLogP4.45
TPSA36.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine
CID 172566725
1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene
CID 172567503
(2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane
CID 172567559
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)nonane-1,2-diimine
CID 177225040
CID 177225165
CID 177225165
1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine
CID 172566586
(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine
CID 172566726
1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine
CID 172567504
(2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine
CID 172567560
1-(6-ethyl-1-methyl-3,6-dihydro-2H-pyridin-5-yl)butan-1-imine
CID 176942528
1-(6-Ethyl-1,2,3,6-tetrahydropyridin-5-yl)butan-1-imine
CID 176943094
(NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine
CID 177224916

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine?
The IUPAC name of (NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine (CID 172566862) is (NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine.
What is the SMILES notation for (NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine?
The canonical SMILES for (NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine is [H]/N=C(CCCCCCC)/C(=N\S)C1=CCC[N+](C)(CC)C1.
What is the InChIKey of (NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine?
The InChIKey is BVCIUPAPMCEQHU-KZTQHSAISA-O. The full InChI is InChI=1S/C17H31N3S/c1-4-6-7-8-9-12-16(18)17(19-21)15-11-10-13-20(3,5-2)14-15/h11,18H,4-10,12-14H2,1-3H3/p+1/b18-16+,19-17-.
What are the key properties of (NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine?
(NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine has a molecular weight of 310.53 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine is sourced from PubChem (CID 172566862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).