hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium

C38H74N2O8+2 — CID 122398853

IUPAChexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium
SMILESCCCCCC[N+](C)(C)CC1OC2OC(C)(C)OC2C1OCCCCCCOC1C(C[N+](C)(C)CCCCCC)OC2OC(C)(C)OC21
InChIInChI=1S/C38H74N2O8/c1-11-13-15-19-23-39(7,8)27-29-31(33-35(43-29)47-37(3,4)45-33)41-25-21-17-18-22-26-42-32-30(28-40(9,10)24-20-16-14-12-2)44-36-34(32)46-38(5,6)48-36/h29-36H,11-28H2,1-10H3/q+2
InChIKeyNHAWRIGKJWWJMV-UHFFFAOYSA-N
MW687.02 g/mol
LogP6.38
Rot. Bonds23

About hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium

hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium (PubChem CID 122398853) has the molecular formula C38H74N2O8+2 and a molecular weight of 687.02 g/mol. Its IUPAC name is hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium.

Molecular Properties

Compound Namehexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium
PubChem CID122398853
Molecular FormulaC38H74N2O8+2
Molecular Weight687.02 g/mol
Exact Mass686.54
IUPAC Namehexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium
SMILESCCCCCC[N+](C)(C)CC1OC2OC(C)(C)OC2C1OCCCCCCOC1C(C[N+](C)(C)CCCCCC)OC2OC(C)(C)OC21
InChIInChI=1S/C38H74N2O8/c1-11-13-15-19-23-39(7,8)27-29-31(33-35(43-29)47-37(3,4)45-33)41-25-21-17-18-22-26-42-32-30(28-40(9,10)24-20-16-14-12-2)44-36-34(32)46-38(5,6)48-36/h29-36H,11-28H2,1-10H3/q+2
InChIKeyNHAWRIGKJWWJMV-UHFFFAOYSA-N
XLogP6.38
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.02
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate
CID 87970665
(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-nonoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 95370507
8-(dodecoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 3637356
(1S,2R,6R,9S)-4,4,11,11-tetramethyl-8-(undecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 6617429
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 98392314
(1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol
CID 58753419
(3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101350660
methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate
CID 45028432
2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethyl-dibutylphosphane
CID 101358069
[(E)-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino] N-(4-methoxyphenyl)carbamate
CID 11712920
(3aR,5R,6S,6aR)-6-[(2-fluorofuran-3-yl)methoxy]-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597871
(3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 122398507

Frequently Asked Questions

What is the IUPAC name of hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium?
The IUPAC name of hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium (CID 122398853) is hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium.
What is the SMILES notation for hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium?
The canonical SMILES for hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium is CCCCCC[N+](C)(C)CC1OC2OC(C)(C)OC2C1OCCCCCCOC1C(C[N+](C)(C)CCCCCC)OC2OC(C)(C)OC21.
What is the InChIKey of hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium?
The InChIKey is NHAWRIGKJWWJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N2O8/c1-11-13-15-19-23-39(7,8)27-29-31(33-35(43-29)47-37(3,4)45-33)41-25-21-17-18-22-26-42-32-30(28-40(9,10)24-20-16-14-12-2)44-36-34(32)46-38(5,6)48-36/h29-36H,11-28H2,1-10H3/q+2.
What are the key properties of hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium?
hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium has a molecular weight of 687.02 g/mol, XLogP of 6.38, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium is sourced from PubChem (CID 122398853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).