azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene

C12H30N2O3S — CID 174911626

IUPACazane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene
SMILESC=CC.CCCCCC(CS(=O)(=O)O)N(C)C.N
InChIInChI=1S/C9H21NO3S.C3H6.H3N/c1-4-5-6-7-9(10(2)3)8-14(11,12)13;1-3-2;/h9H,4-8H2,1-3H3,(H,11,12,13);3H,1H2,2H3;1H3
InChIKeyMOPPJQAIUAHCGL-UHFFFAOYSA-N
MW282.45 g/mol
LogP2.74
Rot. Bonds7

About azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene

azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene (PubChem CID 174911626) has the molecular formula C12H30N2O3S and a molecular weight of 282.45 g/mol. Its IUPAC name is azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene.

Molecular Properties

Compound Nameazane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene
PubChem CID174911626
Molecular FormulaC12H30N2O3S
Molecular Weight282.45 g/mol
Exact Mass282.20
IUPAC Nameazane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene
SMILESC=CC.CCCCCC(CS(=O)(=O)O)N(C)C.N
InChIInChI=1S/C9H21NO3S.C3H6.H3N/c1-4-5-6-7-9(10(2)3)8-14(11,12)13;1-3-2;/h9H,4-8H2,1-3H3,(H,11,12,13);3H,1H2,2H3;1H3
InChIKeyMOPPJQAIUAHCGL-UHFFFAOYSA-N
XLogP2.74
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)nonadecane-1-sulfonic acid
CID 22378496
2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid
CID 174712619
(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230
calcium;hydride;pentane-1-sulfonic acid;prop-1-ene
CID 173391486
N,N-dimethylpentadecan-8-amine;hydrobromide
CID 173437553
N,N-dimethylicosan-7-amine;hydrobromide
CID 173410689
N,N-dimethylicosan-5-amine
CID 19862397
2-(dimethylamino)octyl prop-2-enoate
CID 86745027
2-decyldodecane-1-sulfonic acid
CID 152683852
3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene
CID 174807059
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460

Frequently Asked Questions

What is the IUPAC name of azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene?
The IUPAC name of azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene (CID 174911626) is azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene.
What is the SMILES notation for azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene?
The canonical SMILES for azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene is C=CC.CCCCCC(CS(=O)(=O)O)N(C)C.N.
What is the InChIKey of azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene?
The InChIKey is MOPPJQAIUAHCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S.C3H6.H3N/c1-4-5-6-7-9(10(2)3)8-14(11,12)13;1-3-2;/h9H,4-8H2,1-3H3,(H,11,12,13);3H,1H2,2H3;1H3.
What are the key properties of azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene?
azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene has a molecular weight of 282.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene is sourced from PubChem (CID 174911626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).