[(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium

C16H35N2O5S+ — CID 170444847

IUPAC[(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium
SMILESCCC[N+](CCC)(CCCC[C@@H](NC)C(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C16H34N2O5S/c1-4-10-18(11-5-2,13-8-14-24(21,22)23)12-7-6-9-15(17-3)16(19)20/h15,17H,4-14H2,1-3H3,(H-,19,20,21,22,23)/p+1/t15-/m1/s1
InChIKeyUAZGDFYJTRJGIF-OAHLLOKOSA-O
MW367.53 g/mol
LogP1.74
Rot. Bonds15

About [(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium

[(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium (PubChem CID 170444847) has the molecular formula C16H35N2O5S+ and a molecular weight of 367.53 g/mol. Its IUPAC name is [(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name[(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium
PubChem CID170444847
Molecular FormulaC16H35N2O5S+
Molecular Weight367.53 g/mol
Exact Mass367.23
IUPAC Name[(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium
SMILESCCC[N+](CCC)(CCCC[C@@H](NC)C(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C16H34N2O5S/c1-4-10-18(11-5-2,13-8-14-24(21,22)23)12-7-6-9-15(17-3)16(19)20/h15,17H,4-14H2,1-3H3,(H-,19,20,21,22,23)/p+1/t15-/m1/s1
InChIKeyUAZGDFYJTRJGIF-OAHLLOKOSA-O
XLogP1.74
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium
CID 135241233
(2R)-2-(methylamino)pentanoic acid
CID 15677248
(2S)-4-(butylsulfonimidoyl)-2-(methylamino)butanoic acid
CID 170770396
(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid
CID 99120920
3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium
CID 134346654
3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium
CID 134346586
2-sulfoethyl-tri(tetracosyl)azanium
CID 101285404
tri(nonyl)-(2-sulfoethyl)azanium
CID 101285374
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(2S)-2-acetamido-4-sulfobutanoic acid
CID 154303467
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium?
The IUPAC name of [(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium (CID 170444847) is [(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium.
What is the SMILES notation for [(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium?
The canonical SMILES for [(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium is CCC[N+](CCC)(CCCC[C@@H](NC)C(=O)O)CCCS(=O)(=O)O.
What is the InChIKey of [(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium?
The InChIKey is UAZGDFYJTRJGIF-OAHLLOKOSA-O. The full InChI is InChI=1S/C16H34N2O5S/c1-4-10-18(11-5-2,13-8-14-24(21,22)23)12-7-6-9-15(17-3)16(19)20/h15,17H,4-14H2,1-3H3,(H-,19,20,21,22,23)/p+1/t15-/m1/s1.
What are the key properties of [(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium?
[(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium has a molecular weight of 367.53 g/mol, XLogP of 1.74, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 170444847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).