bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid

C27H52N2O6S — CID 155290144

IUPACbis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.O=C(O)[C@@H](O)CS(=O)(=O)O
InChIInChI=1S/2C12H23N.C3H6O6S/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4-2(3(5)6)1-10(7,8)9/h2*11-13H,1-10H2;2,4H,1H2,(H,5,6)(H,7,8,9)/t;;2-/m..0/s1
InChIKeyTUPKFVOXIJZUIT-VAGRMJETSA-N
MW532.79 g/mol
LogP4.80
Rot. Bonds7

About bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid

bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid (PubChem CID 155290144) has the molecular formula C27H52N2O6S and a molecular weight of 532.79 g/mol. Its IUPAC name is bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid.

Molecular Properties

Compound Namebis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid
PubChem CID155290144
Molecular FormulaC27H52N2O6S
Molecular Weight532.79 g/mol
Exact Mass532.35
IUPAC Namebis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.O=C(O)[C@@H](O)CS(=O)(=O)O
InChIInChI=1S/2C12H23N.C3H6O6S/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4-2(3(5)6)1-10(7,8)9/h2*11-13H,1-10H2;2,4H,1H2,(H,5,6)(H,7,8,9)/t;;2-/m..0/s1
InChIKeyTUPKFVOXIJZUIT-VAGRMJETSA-N
XLogP4.80
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.79
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid
CID 175379057
2-cycloheptyl-2-hydroxyethanesulfonic acid
CID 115033560
tris(N-cyclohexylcyclohexanamine);phosphoric acid;propane-1,2,3-triol
CID 173214740
3-(cycloheptylcarbamoylamino)-2-hydroxypropanoic acid
CID 66167145
CID 173108240
CID 173108240
3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid
CID 129037301
(2S)-2-aminopropanoic acid;cyclohexylsulfamic acid
CID 67762243
N-cyclopropylcyclododecanamine
CID 16776852
3-(cyclopentylamino)cyclobutane-1-carboxylic acid
CID 117027696
(cyclohexylamino)sulfamic acid
CID 69388052
1-[bis(1-hydroxyethyl)amino]ethanol;N-cyclohexylcyclohexanamine
CID 70436122
(2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid
CID 99990825

Frequently Asked Questions

What is the IUPAC name of bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid?
The IUPAC name of bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid (CID 155290144) is bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid.
What is the SMILES notation for bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid?
The canonical SMILES for bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid is C1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.O=C(O)[C@@H](O)CS(=O)(=O)O.
What is the InChIKey of bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid?
The InChIKey is TUPKFVOXIJZUIT-VAGRMJETSA-N. The full InChI is InChI=1S/2C12H23N.C3H6O6S/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4-2(3(5)6)1-10(7,8)9/h2*11-13H,1-10H2;2,4H,1H2,(H,5,6)(H,7,8,9)/t;;2-/m..0/s1.
What are the key properties of bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid?
bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid has a molecular weight of 532.79 g/mol, XLogP of 4.80, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid is sourced from PubChem (CID 155290144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).