phenylmethanediamine;sulfuric acid

C7H30N2O40S10 — CID 173298028

IUPACphenylmethanediamine;sulfuric acid
SMILESNC(N)c1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C7H10N2.10H2O4S/c8-7(9)6-4-2-1-3-5-6;10*1-5(2,3)4/h1-5,7H,8-9H2;10*(H2,1,2,3,4)
InChIKeyZXFJDGDBJFPBMM-UHFFFAOYSA-N
MW1102.96 g/mol
LogP-5.93
Rot. Bonds1

About phenylmethanediamine;sulfuric acid

phenylmethanediamine;sulfuric acid (PubChem CID 173298028) has the molecular formula C7H30N2O40S10 and a molecular weight of 1102.96 g/mol. Its IUPAC name is phenylmethanediamine;sulfuric acid.

Molecular Properties

Compound Namephenylmethanediamine;sulfuric acid
PubChem CID173298028
Molecular FormulaC7H30N2O40S10
Molecular Weight1102.96 g/mol
Exact Mass1101.76
IUPAC Namephenylmethanediamine;sulfuric acid
SMILESNC(N)c1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C7H10N2.10H2O4S/c8-7(9)6-4-2-1-3-5-6;10*1-5(2,3)4/h1-5,7H,8-9H2;10*(H2,1,2,3,4)
InChIKeyZXFJDGDBJFPBMM-UHFFFAOYSA-N
XLogP-5.93
TPSA798.04 Ų
H-Bond Donors22
H-Bond Acceptors22
Rotatable Bonds1
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.96
LogP ≤ 5-5.93
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid
CID 138397343
(1R,2S)-2-amino-1-phenylpropane-1-sulfonic acid
CID 96955814
(1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid
CID 50914072
3-amino-3-phenylpropane-1-sulfonic acid
CID 11976922
1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid
CID 175100507
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
phenyl(phosphanyl)methanesulfonic acid
CID 150026989
1-phenylethanesulfonic acid
CID 10997746
sodium;hydride;phenylmethanedisulfonic acid
CID 174651306
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
[(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene
CID 101118668
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954

Frequently Asked Questions

What is the IUPAC name of phenylmethanediamine;sulfuric acid?
The IUPAC name of phenylmethanediamine;sulfuric acid (CID 173298028) is phenylmethanediamine;sulfuric acid.
What is the SMILES notation for phenylmethanediamine;sulfuric acid?
The canonical SMILES for phenylmethanediamine;sulfuric acid is NC(N)c1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of phenylmethanediamine;sulfuric acid?
The InChIKey is ZXFJDGDBJFPBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.10H2O4S/c8-7(9)6-4-2-1-3-5-6;10*1-5(2,3)4/h1-5,7H,8-9H2;10*(H2,1,2,3,4).
What are the key properties of phenylmethanediamine;sulfuric acid?
phenylmethanediamine;sulfuric acid has a molecular weight of 1102.96 g/mol, XLogP of -5.93, 1 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethanediamine;sulfuric acid is sourced from PubChem (CID 173298028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).