4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane

C18H39NO2S — CID 91398606

IUPAC4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane
SMILESCC(C)CC(CC(C)C)N(C(CC(C)C)CC(C)C)S(=O)O
InChIInChI=1S/C18H39NO2S/c1-13(2)9-17(10-14(3)4)19(22(20)21)18(11-15(5)6)12-16(7)8/h13-18H,9-12H2,1-8H3,(H,20,21)
InChIKeyAXMXDPNODGSFIR-UHFFFAOYSA-N
MW333.58 g/mol
LogP5.35
Rot. Bonds11

About 4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane

4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane (PubChem CID 91398606) has the molecular formula C18H39NO2S and a molecular weight of 333.58 g/mol. Its IUPAC name is 4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane.

Molecular Properties

Compound Name4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane
PubChem CID91398606
Molecular FormulaC18H39NO2S
Molecular Weight333.58 g/mol
Exact Mass333.27
IUPAC Name4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane
SMILESCC(C)CC(CC(C)C)N(C(CC(C)C)CC(C)C)S(=O)O
InChIInChI=1S/C18H39NO2S/c1-13(2)9-17(10-14(3)4)19(22(20)21)18(11-15(5)6)12-16(7)8/h13-18H,9-12H2,1-8H3,(H,20,21)
InChIKeyAXMXDPNODGSFIR-UHFFFAOYSA-N
XLogP5.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-methyl-N-[(2R)-4-methylpentan-2-yl]acetamide
CID 93344235
2,4-dimethylpentane
CID 157050020
3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid
CID 143275309
(2S)-1-(dimethylamino)-4-methylpentane-1,2-diol
CID 166674176
2-(diethylamino)-N-(2,6-dimethylheptan-4-yl)-N-methylacetamide
CID 4136908
2-(dipropylamino)-4-methylpentan-1-ol
CID 104549265
2,4-dimethylpentane;methane
CID 159476318
2,8-dimethyl-4,6-bis(2-methylpropyl)nonan-5-one
CID 174839184
N-[2-(diethylamino)-4-methylpentyl]acetohydrazide
CID 163853487
ethane-1,1-disulfinic acid
CID 56623500
4-methylpentan-2-yl sulfite
CID 57157047
5-methyl-1-(sulfinoamino)hexane
CID 175257110

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane?
The IUPAC name of 4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane (CID 91398606) is 4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane.
What is the SMILES notation for 4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane?
The canonical SMILES for 4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane is CC(C)CC(CC(C)C)N(C(CC(C)C)CC(C)C)S(=O)O.
What is the InChIKey of 4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane?
The InChIKey is AXMXDPNODGSFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO2S/c1-13(2)9-17(10-14(3)4)19(22(20)21)18(11-15(5)6)12-16(7)8/h13-18H,9-12H2,1-8H3,(H,20,21).
What are the key properties of 4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane?
4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane has a molecular weight of 333.58 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethylheptan-4-yl(sulfino)amino]-2,6-dimethylheptane is sourced from PubChem (CID 91398606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).