(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium

C22H38NO3+ — CID 3450595

IUPAC(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium
SMILESCCCCC[N+](C)(C)CC1C(=O)OC23C(CCC4(C)OC42)C(C)CCC13
InChIInChI=1S/C22H38NO3/c1-6-7-8-13-23(4,5)14-16-18-10-9-15(2)17-11-12-21(3)20(26-21)22(17,18)25-19(16)24/h15-18,20H,6-14H2,1-5H3/q+1
InChIKeyIPNLZZRAUONHGJ-UHFFFAOYSA-N
MW364.55 g/mol
LogP3.78
Rot. Bonds6

About (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium

(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium (PubChem CID 3450595) has the molecular formula C22H38NO3+ and a molecular weight of 364.55 g/mol. Its IUPAC name is (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium.

Molecular Properties

Compound Name(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium
PubChem CID3450595
Molecular FormulaC22H38NO3+
Molecular Weight364.55 g/mol
Exact Mass364.28
IUPAC Name(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium
SMILESCCCCC[N+](C)(C)CC1C(=O)OC23C(CCC4(C)OC42)C(C)CCC13
InChIInChI=1S/C22H38NO3/c1-6-7-8-13-23(4,5)14-16-18-10-9-15(2)17-11-12-21(3)20(26-21)22(17,18)25-19(16)24/h15-18,20H,6-14H2,1-5H3/q+1
InChIKeyIPNLZZRAUONHGJ-UHFFFAOYSA-N
XLogP3.78
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-dimethyl-pentylazanium
CID 41020354
[(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-ethyl-dimethylazanium
CID 41020401
[(1R,8S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-ethyl-dimethylazanium iodide
CID 10575479
(1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 908024
(1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 40647933
(1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 163077582
(1R,4S,5R,8S,9S,12S,13R)-9-hexyl-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10926231
(1S,4R,5R,8S,9S,12S,14R)-8,12-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 163077829
(1R,4S,5S,8R,9S,12R,14R)-4-[(4-benzhydrylpiperazin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 95371398
(1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 163071839
(1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 98454858
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 3518794

Frequently Asked Questions

What is the IUPAC name of (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium?
The IUPAC name of (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium (CID 3450595) is (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium.
What is the SMILES notation for (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium?
The canonical SMILES for (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium is CCCCC[N+](C)(C)CC1C(=O)OC23C(CCC4(C)OC42)C(C)CCC13.
What is the InChIKey of (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium?
The InChIKey is IPNLZZRAUONHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38NO3/c1-6-7-8-13-23(4,5)14-16-18-10-9-15(2)17-11-12-21(3)20(26-21)22(17,18)25-19(16)24/h15-18,20H,6-14H2,1-5H3/q+1.
What are the key properties of (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium?
(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium has a molecular weight of 364.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium is sourced from PubChem (CID 3450595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).