[1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium

C14H28N3+ — CID 123379070

IUPAC[1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium
SMILES[H]/N=C(\C(CC)CC)C(C)N1CCC([N+](=C)C)C1
InChIInChI=1S/C14H28N3/c1-6-12(7-2)14(15)11(3)17-9-8-13(10-17)16(4)5/h11-13,15H,4,6-10H2,1-3,5H3/q+1/b15-14-
InChIKeyHWMNPZKOXPVWCL-PFONDFGASA-N
MW238.40 g/mol
LogP2.25
Rot. Bonds6

About [1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium

[1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium (PubChem CID 123379070) has the molecular formula C14H28N3+ and a molecular weight of 238.40 g/mol. Its IUPAC name is [1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium
PubChem CID123379070
Molecular FormulaC14H28N3+
Molecular Weight238.40 g/mol
Exact Mass238.23
IUPAC Name[1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium
SMILES[H]/N=C(\C(CC)CC)C(C)N1CCC([N+](=C)C)C1
InChIInChI=1S/C14H28N3/c1-6-12(7-2)14(15)11(3)17-9-8-13(10-17)16(4)5/h11-13,15H,4,6-10H2,1-3,5H3/q+1/b15-14-
InChIKeyHWMNPZKOXPVWCL-PFONDFGASA-N
XLogP2.25
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium?
The IUPAC name of [1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium (CID 123379070) is [1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium.
What is the SMILES notation for [1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium?
The canonical SMILES for [1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium is [H]/N=C(\C(CC)CC)C(C)N1CCC([N+](=C)C)C1.
What is the InChIKey of [1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium?
The InChIKey is HWMNPZKOXPVWCL-PFONDFGASA-N. The full InChI is InChI=1S/C14H28N3/c1-6-12(7-2)14(15)11(3)17-9-8-13(10-17)16(4)5/h11-13,15H,4,6-10H2,1-3,5H3/q+1/b15-14-.
What are the key properties of [1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium?
[1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium has a molecular weight of 238.40 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethyl-3-iminohexan-2-yl)pyrrolidin-3-yl]-methyl-methylideneazanium is sourced from PubChem (CID 123379070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).