2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine

C18H26N3+ — CID 70858200

IUPAC2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine
SMILESCC(CN)N(C)C1=CC=C(C=Cc2cc[n+](C)cc2)CC1
InChIInChI=1S/C18H26N3/c1-15(14-19)21(3)18-8-6-16(7-9-18)4-5-17-10-12-20(2)13-11-17/h4-6,8,10-13,15H,7,9,14,19H2,1-3H3/q+1
InChIKeyOSKLMAMOEMPILR-UHFFFAOYSA-N
MW284.43 g/mol
LogP2.41
Rot. Bonds5

About 2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine

2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine (PubChem CID 70858200) has the molecular formula C18H26N3+ and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine
PubChem CID70858200
Molecular FormulaC18H26N3+
Molecular Weight284.43 g/mol
Exact Mass284.21
IUPAC Name2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine
SMILESCC(CN)N(C)C1=CC=C(C=Cc2cc[n+](C)cc2)CC1
InChIInChI=1S/C18H26N3/c1-15(14-19)21(3)18-8-6-16(7-9-18)4-5-17-10-12-20(2)13-11-17/h4-6,8,10-13,15H,7,9,14,19H2,1-3H3/q+1
InChIKeyOSKLMAMOEMPILR-UHFFFAOYSA-N
XLogP2.41
TPSA33.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine?
The IUPAC name of 2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine (CID 70858200) is 2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine.
What is the SMILES notation for 2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine?
The canonical SMILES for 2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine is CC(CN)N(C)C1=CC=C(C=Cc2cc[n+](C)cc2)CC1.
What is the InChIKey of 2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine?
The InChIKey is OSKLMAMOEMPILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N3/c1-15(14-19)21(3)18-8-6-16(7-9-18)4-5-17-10-12-20(2)13-11-17/h4-6,8,10-13,15H,7,9,14,19H2,1-3H3/q+1.
What are the key properties of 2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine?
2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine has a molecular weight of 284.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine is sourced from PubChem (CID 70858200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).