1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid

C27H51NO6S — CID 138397347

IUPAC1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid
SMILESCC(C)CCCCCCCCCc1ccc(S(=O)(=O)O)cc1.CC(O)CN(CC(C)O)CC(C)O
InChIInChI=1S/C18H30O3S.C9H21NO3/c1-16(2)10-8-6-4-3-5-7-9-11-17-12-14-18(15-13-17)22(19,20)21;1-7(11)4-10(5-8(2)12)6-9(3)13/h12-16H,3-11H2,1-2H3,(H,19,20,21);7-9,11-13H,4-6H2,1-3H3
InChIKeyWVXIPNBIBZKYLC-UHFFFAOYSA-N
MW517.77 g/mol
LogP4.68
Rot. Bonds17

About 1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid

1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid (PubChem CID 138397347) has the molecular formula C27H51NO6S and a molecular weight of 517.77 g/mol. Its IUPAC name is 1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid.

Molecular Properties

Compound Name1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid
PubChem CID138397347
Molecular FormulaC27H51NO6S
Molecular Weight517.77 g/mol
Exact Mass517.34
IUPAC Name1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid
SMILESCC(C)CCCCCCCCCc1ccc(S(=O)(=O)O)cc1.CC(O)CN(CC(C)O)CC(C)O
InChIInChI=1S/C18H30O3S.C9H21NO3/c1-16(2)10-8-6-4-3-5-7-9-11-17-12-14-18(15-13-17)22(19,20)21;1-7(11)4-10(5-8(2)12)6-9(3)13/h12-16H,3-11H2,1-2H3,(H,19,20,21);7-9,11-13H,4-6H2,1-3H3
InChIKeyWVXIPNBIBZKYLC-UHFFFAOYSA-N
XLogP4.68
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.77
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic 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

4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
1,4-bis(8-methylnonyl)benzene;phosphorous acid
CID 175244550
4-(6-methylheptyl)benzoic acid
CID 70349425
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-(9-aminononyl)benzenesulfonic acid
CID 57192247
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
sodium;4-(9-aminononyl)benzenesulfonic acid;hydride
CID 173354445
sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride
CID 173354191
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid?
The IUPAC name of 1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid (CID 138397347) is 1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid.
What is the SMILES notation for 1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid?
The canonical SMILES for 1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid is CC(C)CCCCCCCCCc1ccc(S(=O)(=O)O)cc1.CC(O)CN(CC(C)O)CC(C)O.
What is the InChIKey of 1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid?
The InChIKey is WVXIPNBIBZKYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C9H21NO3/c1-16(2)10-8-6-4-3-5-7-9-11-17-12-14-18(15-13-17)22(19,20)21;1-7(11)4-10(5-8(2)12)6-9(3)13/h12-16H,3-11H2,1-2H3,(H,19,20,21);7-9,11-13H,4-6H2,1-3H3.
What are the key properties of 1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid?
1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid has a molecular weight of 517.77 g/mol, XLogP of 4.68, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid is sourced from PubChem (CID 138397347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).