4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine

C17H30N3+ — CID 123854950

IUPAC4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine
SMILES[H]/N=C(\C)C=C(C)C(=C)N1CCC([N+]2(C)CCCC2)CC1
InChIInChI=1S/C17H30N3/c1-14(13-15(2)18)16(3)19-9-7-17(8-10-19)20(4)11-5-6-12-20/h13,17-18H,3,5-12H2,1-2,4H3/q+1/b14-13?,18-15+
InChIKeyVSODCVDLZGOQGO-IZTNNOAUSA-N
MW276.45 g/mol
LogP3.19
Rot. Bonds4

About 4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine

4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine (PubChem CID 123854950) has the molecular formula C17H30N3+ and a molecular weight of 276.45 g/mol. Its IUPAC name is 4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine.

Molecular Properties

Compound Name4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine
PubChem CID123854950
Molecular FormulaC17H30N3+
Molecular Weight276.45 g/mol
Exact Mass276.24
IUPAC Name4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine
SMILES[H]/N=C(\C)C=C(C)C(=C)N1CCC([N+]2(C)CCCC2)CC1
InChIInChI=1S/C17H30N3/c1-14(13-15(2)18)16(3)19-9-7-17(8-10-19)20(4)11-5-6-12-20/h13,17-18H,3,5-12H2,1-2,4H3/q+1/b14-13?,18-15+
InChIKeyVSODCVDLZGOQGO-IZTNNOAUSA-N
XLogP3.19
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(5Z)-7-iminoocta-3,5-dien-4-yl]-N,N-dimethylpiperidin-4-amine
CID 123871350
N-[(1Z,3E)-2-ethenyl-3-(propan-2-ylideneamino)hexa-1,3,5-trienyl]-N-methyl-1-prop-1-en-2-ylpiperidin-4-amine
CID 169940144

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine?
The IUPAC name of 4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine (CID 123854950) is 4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine.
What is the SMILES notation for 4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine?
The canonical SMILES for 4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine is [H]/N=C(\C)C=C(C)C(=C)N1CCC([N+]2(C)CCCC2)CC1.
What is the InChIKey of 4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine?
The InChIKey is VSODCVDLZGOQGO-IZTNNOAUSA-N. The full InChI is InChI=1S/C17H30N3/c1-14(13-15(2)18)16(3)19-9-7-17(8-10-19)20(4)11-5-6-12-20/h13,17-18H,3,5-12H2,1-2,4H3/q+1/b14-13?,18-15+.
What are the key properties of 4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine?
4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine has a molecular weight of 276.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]hexa-3,5-dien-2-imine is sourced from PubChem (CID 123854950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).