4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine

C21H40N3+ — CID 123748516

IUPAC4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine
SMILESCC[N+]1(C)CC=C(C(CCN)C(C)CC2C=CCCCC2)C(N)C1
InChIInChI=1S/C21H40N3/c1-4-24(3)14-12-20(21(23)16-24)19(11-13-22)17(2)15-18-9-7-5-6-8-10-18/h7,9,12,17-19,21H,4-6,8,10-11,13-16,22-23H2,1-3H3/q+1
InChIKeySYYICKDUFBQSIL-UHFFFAOYSA-N
MW334.57 g/mol
LogP3.46
Rot. Bonds7

About 4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine

4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine (PubChem CID 123748516) has the molecular formula C21H40N3+ and a molecular weight of 334.57 g/mol. Its IUPAC name is 4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine.

Molecular Properties

Compound Name4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine
PubChem CID123748516
Molecular FormulaC21H40N3+
Molecular Weight334.57 g/mol
Exact Mass334.32
IUPAC Name4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine
SMILESCC[N+]1(C)CC=C(C(CCN)C(C)CC2C=CCCCC2)C(N)C1
InChIInChI=1S/C21H40N3/c1-4-24(3)14-12-20(21(23)16-24)19(11-13-22)17(2)15-18-9-7-5-6-8-10-18/h7,9,12,17-19,21H,4-6,8,10-11,13-16,22-23H2,1-3H3/q+1
InChIKeySYYICKDUFBQSIL-UHFFFAOYSA-N
XLogP3.46
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-N'-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl}propane-1,3-diamine
CID 2855628
4-[2,6-Bis(2-methyl-2-propen-1-yl)-1,2,3,6-tetrahydro-4-pyridinyl]-1,6-heptadien-4-amine
CID 5018062
(2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 143335852
(E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine
CID 156561396
(E)-1-cyclohexyl-N,2-dipropylhex-2-en-1-amine
CID 134999587
4-[(2S,6S)-2,6-bis(2-methylprop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]hepta-1,6-dien-4-amine
CID 7707966
N'-(2,3-dimethylcyclohexyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine
CID 16076551
N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine
CID 21396654
N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine
CID 21396655
N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 21396683
N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine
CID 22758152
N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine
CID 58069474

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine?
The IUPAC name of 4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine (CID 123748516) is 4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine.
What is the SMILES notation for 4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine?
The canonical SMILES for 4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine is CC[N+]1(C)CC=C(C(CCN)C(C)CC2C=CCCCC2)C(N)C1.
What is the InChIKey of 4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine?
The InChIKey is SYYICKDUFBQSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N3/c1-4-24(3)14-12-20(21(23)16-24)19(11-13-22)17(2)15-18-9-7-5-6-8-10-18/h7,9,12,17-19,21H,4-6,8,10-11,13-16,22-23H2,1-3H3/q+1.
What are the key properties of 4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine?
4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine has a molecular weight of 334.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1-cyclohept-2-en-1-yl-2-methylpentan-3-yl)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-3-amine is sourced from PubChem (CID 123748516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).