3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine

C15H34N2O3S — CID 87233170

IUPAC3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=S(=O)(O)CCCNC1CCCCC1
InChIInChI=1S/C9H19NO3S.C6H15N/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9;1-4-7(5-2)6-3/h9-10H,1-8H2,(H,11,12,13);4-6H2,1-3H3
InChIKeyGAGKAKZBFGJQOK-UHFFFAOYSA-N
MW322.52 g/mol
LogP2.53
Rot. Bonds8

About 3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine

3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine (PubChem CID 87233170) has the molecular formula C15H34N2O3S and a molecular weight of 322.52 g/mol. Its IUPAC name is 3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine
PubChem CID87233170
Molecular FormulaC15H34N2O3S
Molecular Weight322.52 g/mol
Exact Mass322.23
IUPAC Name3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=S(=O)(O)CCCNC1CCCCC1
InChIInChI=1S/C9H19NO3S.C6H15N/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9;1-4-7(5-2)6-3/h9-10H,1-8H2,(H,11,12,13);4-6H2,1-3H3
InChIKeyGAGKAKZBFGJQOK-UHFFFAOYSA-N
XLogP2.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3-(cycloheptylamino)propyl]-N-ethylmethanesulfonamide
CID 54903530
N-propylcyclohexanamine;sulfuric acid
CID 22994805
N-(3-butylsulfonylpropyl)cyclopentanamine
CID 106512483
N-(3-cyclohexylsulfonylpropyl)cyclohexanamine
CID 106513012
3-(cyclopropylamino)-N-[2-(diethylamino)ethyl]propane-1-sulfonamide
CID 114139088
N-dodecylcyclohexanamine
CID 3679395
N,N'-dicyclohexyloctane-1,8-diamine;dihydrochloride
CID 3029604
N'-butyl-N-cycloheptyl-N'-ethylethane-1,2-diamine
CID 62575467
N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid
CID 175379057
N-(3-piperidin-1-ylsulfonylpropyl)cyclopentanamine
CID 91216623
2-(cyclohexylamino)-N-octylethanesulfonamide
CID 45480035
N-cyclopropyl-N',N'-diethylpentane-1,5-diamine
CID 62438484

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine?
The IUPAC name of 3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine (CID 87233170) is 3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine.
What is the SMILES notation for 3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine?
The canonical SMILES for 3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine is CCN(CC)CC.O=S(=O)(O)CCCNC1CCCCC1.
What is the InChIKey of 3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine?
The InChIKey is GAGKAKZBFGJQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S.C6H15N/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9;1-4-7(5-2)6-3/h9-10H,1-8H2,(H,11,12,13);4-6H2,1-3H3.
What are the key properties of 3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine?
3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine has a molecular weight of 322.52 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine is sourced from PubChem (CID 87233170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).