CID 170853916

C18H37N3Na2O6S — CID 170853916

IUPAC—
SMILESCCCCCCCCCCNCCNCCNC(=O)CC(C(=O)O)S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C18H37N3O6S.2Na/c1-2-3-4-5-6-7-8-9-10-19-11-12-20-13-14-21-17(22)15-16(18(23)24)28(25,26)27;;/h16,19-20H,2-15H2,1H3,(H,21,22)(H,23,24)(H,25,26,27);;
InChIKeyOWCJITKOXZGSKL-UHFFFAOYSA-N
MW469.56 g/mol
LogP0.39
Rot. Bonds19

About CID 170853916

CID 170853916 (PubChem CID 170853916) has the molecular formula C18H37N3Na2O6S and a molecular weight of 469.56 g/mol.

Molecular Properties

Compound NameCID 170853916
PubChem CID170853916
Molecular FormulaC18H37N3Na2O6S
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC Name—
SMILESCCCCCCCCCCNCCNCCNC(=O)CC(C(=O)O)S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C18H37N3O6S.2Na/c1-2-3-4-5-6-7-8-9-10-19-11-12-20-13-14-21-17(22)15-16(18(23)24)28(25,26)27;;/h16,19-20H,2-15H2,1H3,(H,21,22)(H,23,24)(H,25,26,27);;
InChIKeyOWCJITKOXZGSKL-UHFFFAOYSA-N
XLogP0.39
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 50.39
H-Bond Donors ≤ 55
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'}

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Related Compounds

(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667
N-octyloctan-1-amine;2-sulfobutanedioic acid
CID 87358391
CID 170845356
CID 170845356
CID 158700486
CID 158700486
1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid
CID 162507978
4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid
CID 87478892
4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid
CID 154325849
2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid
CID 87435712
4-(octadecylamino)-4-oxobutane-2-sulfonic acid
CID 175305712
2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid
CID 20576070
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828
calcium;bis(octane);2-sulfobutanedioic acid
CID 87143470

Frequently Asked Questions

What is the IUPAC name of CID 170853916?
The IUPAC name of CID 170853916 (CID 170853916) is not available.
What is the SMILES notation for CID 170853916?
The canonical SMILES for CID 170853916 is CCCCCCCCCCNCCNCCNC(=O)CC(C(=O)O)S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 170853916?
The InChIKey is OWCJITKOXZGSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O6S.2Na/c1-2-3-4-5-6-7-8-9-10-19-11-12-20-13-14-21-17(22)15-16(18(23)24)28(25,26)27;;/h16,19-20H,2-15H2,1H3,(H,21,22)(H,23,24)(H,25,26,27);;.
What are the key properties of CID 170853916?
CID 170853916 has a molecular weight of 469.56 g/mol, XLogP of 0.39, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170853916 is sourced from PubChem (CID 170853916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).