[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride

C20H32ClNO3 — CID 44666607

IUPAC[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride
SMILESCC(C)CCC(CC[NH2+]CC1CCCO1)c1ccc2c(c1)OCO2.[Cl-]
InChIInChI=1S/C20H31NO3.ClH/c1-15(2)5-6-16(9-10-21-13-18-4-3-11-22-18)17-7-8-19-20(12-17)24-14-23-19;/h7-8,12,15-16,18,21H,3-6,9-11,13-14H2,1-2H3;1H
InChIKeyDPHOMRUHTXAIPQ-UHFFFAOYSA-N
MW369.93 g/mol
LogP0.07
Rot. Bonds9

About [3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride

[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride (PubChem CID 44666607) has the molecular formula C20H32ClNO3 and a molecular weight of 369.93 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride
PubChem CID44666607
Molecular FormulaC20H32ClNO3
Molecular Weight369.93 g/mol
Exact Mass369.21
IUPAC Name[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride
SMILESCC(C)CCC(CC[NH2+]CC1CCCO1)c1ccc2c(c1)OCO2.[Cl-]
InChIInChI=1S/C20H31NO3.ClH/c1-15(2)5-6-16(9-10-21-13-18-4-3-11-22-18)17-7-8-19-20(12-17)24-14-23-19;/h7-8,12,15-16,18,21H,3-6,9-11,13-14H2,1-2H3;1H
InChIKeyDPHOMRUHTXAIPQ-UHFFFAOYSA-N
XLogP0.07
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.93
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride (CID 44666607) is [3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride is CC(C)CCC(CC[NH2+]CC1CCCO1)c1ccc2c(c1)OCO2.[Cl-].
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride?
The InChIKey is DPHOMRUHTXAIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3.ClH/c1-15(2)5-6-16(9-10-21-13-18-4-3-11-22-18)17-7-8-19-20(12-17)24-14-23-19;/h7-8,12,15-16,18,21H,3-6,9-11,13-14H2,1-2H3;1H.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride?
[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride has a molecular weight of 369.93 g/mol, XLogP of 0.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride is sourced from PubChem (CID 44666607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).