1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene

C32H68N3+ — CID 172567503

IUPAC1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene
SMILESC=CCCCCCCCCC.CC.CC.CCCCCCC.[H]/N=C(C1=CCC[N+](C)(C)C1)\C(C)=N\[H]
InChIInChI=1S/C11H22.C10H18N3.C7H16.2C2H6/c1-3-5-7-9-11-10-8-6-4-2;1-8(11)10(12)9-5-4-6-13(2,3)7-9;1-3-5-7-6-4-2;2*1-2/h3H,1,4-11H2,2H3;5,11-12H,4,6-7H2,1-3H3;3-7H2,1-2H3;2*1-2H3/q;+1;;;/b;11-8+,12-10+;;;
InChIKeyIUYNSRBWZQDFFJ-MGMNBVLUSA-N
MW494.92 g/mol
LogP10.79
Rot. Bonds14

About 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene

1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene (PubChem CID 172567503) has the molecular formula C32H68N3+ and a molecular weight of 494.92 g/mol. Its IUPAC name is 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene.

Molecular Properties

Compound Name1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene
PubChem CID172567503
Molecular FormulaC32H68N3+
Molecular Weight494.92 g/mol
Exact Mass494.54
IUPAC Name1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene
SMILESC=CCCCCCCCCC.CC.CC.CCCCCCC.[H]/N=C(C1=CCC[N+](C)(C)C1)\C(C)=N\[H]
InChIInChI=1S/C11H22.C10H18N3.C7H16.2C2H6/c1-3-5-7-9-11-10-8-6-4-2;1-8(11)10(12)9-5-4-6-13(2,3)7-9;1-3-5-7-6-4-2;2*1-2/h3H,1,4-11H2,2H3;5,11-12H,4,6-7H2,1-3H3;3-7H2,1-2H3;2*1-2H3/q;+1;;;/b;11-8+,12-10+;;;
InChIKeyIUYNSRBWZQDFFJ-MGMNBVLUSA-N
XLogP10.79
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.92
LogP ≤ 510.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(7Z)-6-imino-N-methyl-3,5-dimethylidene-7-(4-methylpent-4-en-2-yl)-8-(2-methylprop-2-enyl)-N-propyldodeca-7,10-dien-1-amine
CID 123332239
N-ethyl-4-imino-N-propan-2-ylcyclohex-2-en-1-amine
CID 123368874
N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-methylbutan-1-amine
CID 123494969
(7E)-6-imino-N-methyl-7-(3-methylbut-3-en-2-yl)-3,5-dimethylidene-N-propyldodeca-7,10-dien-1-amine
CID 123979813
ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane
CID 172566619
heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine
CID 172566725
(NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine
CID 172566862
(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
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

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;ethane;heptane;undec-1-ene?
The IUPAC name of 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene (CID 172567503) is 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene.
What is the SMILES notation for 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene?
The canonical SMILES for 1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene is C=CCCCCCCCCC.CC.CC.CCCCCCC.[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;ethane;heptane;undec-1-ene?
The InChIKey is IUYNSRBWZQDFFJ-MGMNBVLUSA-N. The full InChI is InChI=1S/C11H22.C10H18N3.C7H16.2C2H6/c1-3-5-7-9-11-10-8-6-4-2;1-8(11)10(12)9-5-4-6-13(2,3)7-9;1-3-5-7-6-4-2;2*1-2/h3H,1,4-11H2,2H3;5,11-12H,4,6-7H2,1-3H3;3-7H2,1-2H3;2*1-2H3/q;+1;;;/b;11-8+,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;ethane;heptane;undec-1-ene?
1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene has a molecular weight of 494.92 g/mol, XLogP of 10.79, 14 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;ethane;heptane;undec-1-ene is sourced from PubChem (CID 172567503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).