1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine

C25H37N2+ — CID 123288955

IUPAC1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine
SMILESC=C=C(CC)CC1=CC(C(C=CC)NCC)C(C)CC([N+]2=C=CCCC2)=C1
InChIInChI=1S/C25H37N2/c1-6-13-25(26-9-4)24-19-22(17-21(7-2)8-3)18-23(16-20(24)5)27-14-11-10-12-15-27/h6,11,13,18-20,24-26H,2,8-10,12,15-17H2,1,3-5H3/q+1
InChIKeyAECHTUHYXBSNMG-UHFFFAOYSA-N
MW365.59 g/mol
LogP5.55
Rot. Bonds8

About 1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine

1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine (PubChem CID 123288955) has the molecular formula C25H37N2+ and a molecular weight of 365.59 g/mol. Its IUPAC name is 1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine.

Molecular Properties

Compound Name1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine
PubChem CID123288955
Molecular FormulaC25H37N2+
Molecular Weight365.59 g/mol
Exact Mass365.30
IUPAC Name1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine
SMILESC=C=C(CC)CC1=CC(C(C=CC)NCC)C(C)CC([N+]2=C=CCCC2)=C1
InChIInChI=1S/C25H37N2/c1-6-13-25(26-9-4)24-19-22(17-21(7-2)8-3)18-23(16-20(24)5)27-14-11-10-12-15-27/h6,11,13,18-20,24-26H,2,8-10,12,15-17H2,1,3-5H3/q+1
InChIKeyAECHTUHYXBSNMG-UHFFFAOYSA-N
XLogP5.55
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.59
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine with MolForge

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Related Compounds

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CID 70865570
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CID 89531076
(5Z)-6-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4,6a,7,10,10a-octahydro-1-benzazocin-5-amine
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CID 89569147
(4E,6E)-5-ethenyl-6-[(2R)-2-ethenylcyclohex-3-en-1-yl]-N-[(3Z)-hepta-1,3-dien-2-yl]octa-4,6-dien-2-amine
CID 90146996
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CID 90858247
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2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine
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N-[(3E,5E)-6-(4-aminocyclohex-3-en-1-yl)hepta-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine?
The IUPAC name of 1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine (CID 123288955) is 1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine.
What is the SMILES notation for 1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine?
The canonical SMILES for 1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine is C=C=C(CC)CC1=CC(C(C=CC)NCC)C(C)CC([N+]2=C=CCCC2)=C1.
What is the InChIKey of 1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine?
The InChIKey is AECHTUHYXBSNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N2/c1-6-13-25(26-9-4)24-19-22(17-21(7-2)8-3)18-23(16-20(24)5)27-14-11-10-12-15-27/h6,11,13,18-20,24-26H,2,8-10,12,15-17H2,1,3-5H3/q+1.
What are the key properties of 1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine?
1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine has a molecular weight of 365.59 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine is sourced from PubChem (CID 123288955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).