(Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine

C17H31N2+ — CID 174140483

IUPAC(Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine
SMILESCCC[N+]1(C(C)C)CC=CCC1[C@H](C)/C=C\C=N\C
InChIInChI=1S/C17H31N2/c1-6-13-19(15(2)3)14-8-7-11-17(19)16(4)10-9-12-18-5/h7-10,12,15-17H,6,11,13-14H2,1-5H3/q+1/b10-9-,18-12+/t16-,17?,19?/m1/s1
InChIKeyYKYFBKLAHXUKDB-LNESVFSRSA-N
MW263.45 g/mol
LogP3.84
Rot. Bonds6

About (Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine

(Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine (PubChem CID 174140483) has the molecular formula C17H31N2+ and a molecular weight of 263.45 g/mol. Its IUPAC name is (Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine.

Molecular Properties

Compound Name(Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine
PubChem CID174140483
Molecular FormulaC17H31N2+
Molecular Weight263.45 g/mol
Exact Mass263.25
IUPAC Name(Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine
SMILESCCC[N+]1(C(C)C)CC=CCC1[C@H](C)/C=C\C=N\C
InChIInChI=1S/C17H31N2/c1-6-13-19(15(2)3)14-8-7-11-17(19)16(4)10-9-12-18-5/h7-10,12,15-17H,6,11,13-14H2,1-5H3/q+1/b10-9-,18-12+/t16-,17?,19?/m1/s1
InChIKeyYKYFBKLAHXUKDB-LNESVFSRSA-N
XLogP3.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine?
The IUPAC name of (Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine (CID 174140483) is (Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine.
What is the SMILES notation for (Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine?
The canonical SMILES for (Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine is CCC[N+]1(C(C)C)CC=CCC1[C@H](C)/C=C\C=N\C.
What is the InChIKey of (Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine?
The InChIKey is YKYFBKLAHXUKDB-LNESVFSRSA-N. The full InChI is InChI=1S/C17H31N2/c1-6-13-19(15(2)3)14-8-7-11-17(19)16(4)10-9-12-18-5/h7-10,12,15-17H,6,11,13-14H2,1-5H3/q+1/b10-9-,18-12+/t16-,17?,19?/m1/s1.
What are the key properties of (Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine?
(Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine has a molecular weight of 263.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-N-methyl-4-(1-propan-2-yl-1-propyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)pent-2-en-1-imine is sourced from PubChem (CID 174140483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).