N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid

C14H29NO6S2 — CID 175379057

IUPACN-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid
SMILESC1CCC(NC2CCCCC2)CC1.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/C12H23N.C2H6O6S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3-9(4,5)1-2-10(6,7)8/h11-13H,1-10H2;1-2H2,(H,3,4,5)(H,6,7,8)
InChIKeyZOKLPPJPNAMSGX-UHFFFAOYSA-N
MW371.52 g/mol
LogP2.00
Rot. Bonds5

About N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid

N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid (PubChem CID 175379057) has the molecular formula C14H29NO6S2 and a molecular weight of 371.52 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid
PubChem CID175379057
Molecular FormulaC14H29NO6S2
Molecular Weight371.52 g/mol
Exact Mass371.14
IUPAC NameN-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid
SMILESC1CCC(NC2CCCCC2)CC1.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/C12H23N.C2H6O6S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3-9(4,5)1-2-10(6,7)8/h11-13H,1-10H2;1-2H2,(H,3,4,5)(H,6,7,8)
InChIKeyZOKLPPJPNAMSGX-UHFFFAOYSA-N
XLogP2.00
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(N-cyclohexylcyclohexanamine);(2R)-2-hydroxy-3-sulfopropanoic acid
CID 155290144
N-cyclopropylcyclododecanamine
CID 16776852
cyclononylsulfamic acid
CID 67135870
N-cyclohexylcyclohexanamine;ethane
CID 67925930
10-cyclohexyldecane-1-sulfonic acid
CID 150281509
3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid
CID 118371123
3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine
CID 87233170
cyclopentylcyclopentane;propane-1,3-disulfonic acid
CID 174762180
CID 68761393
CID 68761393
cyclohexylsulfamic acid;hydrochloride
CID 67875894
cyclopentylsulfamic acid
CID 21123026
cyclohexylhydrazine;methanesulfonic acid
CID 22009940

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid (CID 175379057) is N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid is C1CCC(NC2CCCCC2)CC1.O=S(=O)(O)CCS(=O)(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid?
The InChIKey is ZOKLPPJPNAMSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C2H6O6S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3-9(4,5)1-2-10(6,7)8/h11-13H,1-10H2;1-2H2,(H,3,4,5)(H,6,7,8).
What are the key properties of N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid?
N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid has a molecular weight of 371.52 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid is sourced from PubChem (CID 175379057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).