4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid

C18H42N2O4S — CID 175009793

IUPAC4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid
SMILESCCC(CC)C(CC)(CC)C(CC)(CC)C(N)(N)CC.O=S(=O)(O)O
InChIInChI=1S/C18H40N2.H2O4S/c1-8-15(9-2)16(10-3,11-4)17(12-5,13-6)18(19,20)14-7;1-5(2,3)4/h15H,8-14,19-20H2,1-7H3;(H2,1,2,3,4)
InChIKeyXTZWMBMHIUKOJU-UHFFFAOYSA-N
MW382.61 g/mol
LogP4.41
Rot. Bonds10

About 4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid

4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid (PubChem CID 175009793) has the molecular formula C18H42N2O4S and a molecular weight of 382.61 g/mol. Its IUPAC name is 4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid.

Molecular Properties

Compound Name4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid
PubChem CID175009793
Molecular FormulaC18H42N2O4S
Molecular Weight382.61 g/mol
Exact Mass382.29
IUPAC Name4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid
SMILESCCC(CC)C(CC)(CC)C(CC)(CC)C(N)(N)CC.O=S(=O)(O)O
InChIInChI=1S/C18H40N2.H2O4S/c1-8-15(9-2)16(10-3,11-4)17(12-5,13-6)18(19,20)14-7;1-5(2,3)4/h15H,8-14,19-20H2,1-7H3;(H2,1,2,3,4)
InChIKeyXTZWMBMHIUKOJU-UHFFFAOYSA-N
XLogP4.41
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.61
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-diamino-2-ethylbutane-1-sulfonic acid
CID 141479920
2-aminobutan-2-ol;azane;sulfuric acid
CID 174805988
(2R)-butane-2-sulfonic acid
CID 46398806
2,2,3,3,4-pentaethylhexanoic acid
CID 141157055
2-methylpentan-2-amine;sulfuric acid
CID 174200327
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
azane;2,2,3,3,4-pentaethylhexanoic acid
CID 174541708
CID 87069248
CID 87069248
1,1-diaminopropane-1-sulfonic acid
CID 87299428
butane;sulfuric acid;zinc
CID 175431012
(2S)-2-amino-2-methylbutanoic acid;sulfuric acid
CID 175752113
ethanol;hydrazine;sulfuric acid
CID 158277284

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid?
The IUPAC name of 4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid (CID 175009793) is 4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid.
What is the SMILES notation for 4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid?
The canonical SMILES for 4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid is CCC(CC)C(CC)(CC)C(CC)(CC)C(N)(N)CC.O=S(=O)(O)O.
What is the InChIKey of 4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid?
The InChIKey is XTZWMBMHIUKOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N2.H2O4S/c1-8-15(9-2)16(10-3,11-4)17(12-5,13-6)18(19,20)14-7;1-5(2,3)4/h15H,8-14,19-20H2,1-7H3;(H2,1,2,3,4).
What are the key properties of 4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid?
4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid has a molecular weight of 382.61 g/mol, XLogP of 4.41, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid is sourced from PubChem (CID 175009793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).