N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid

C12H26N4O6S2 — CID 172837969

IUPACN-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid
SMILESCCN(CCNS(C)(=O)=O)C1=CC(C)C(N)(N)C=C1.O=S(=O)(O)O
InChIInChI=1S/C12H24N4O2S.H2O4S/c1-4-16(8-7-15-19(3,17)18)11-5-6-12(13,14)10(2)9-11;1-5(2,3)4/h5-6,9-10,15H,4,7-8,13-14H2,1-3H3;(H2,1,2,3,4)
InChIKeyWKJMDPCJFADNLO-UHFFFAOYSA-N
MW386.50 g/mol
LogP-1.09
Rot. Bonds6

About N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid

N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid (PubChem CID 172837969) has the molecular formula C12H26N4O6S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid.

Molecular Properties

Compound NameN-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid
PubChem CID172837969
Molecular FormulaC12H26N4O6S2
Molecular Weight386.50 g/mol
Exact Mass386.13
IUPAC NameN-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid
SMILESCCN(CCNS(C)(=O)=O)C1=CC(C)C(N)(N)C=C1.O=S(=O)(O)O
InChIInChI=1S/C12H24N4O2S.H2O4S/c1-4-16(8-7-15-19(3,17)18)11-5-6-12(13,14)10(2)9-11;1-5(2,3)4/h5-6,9-10,15H,4,7-8,13-14H2,1-3H3;(H2,1,2,3,4)
InChIKeyWKJMDPCJFADNLO-UHFFFAOYSA-N
XLogP-1.09
TPSA176.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 5-1.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid?
The IUPAC name of N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid (CID 172837969) is N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid.
What is the SMILES notation for N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid?
The canonical SMILES for N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid is CCN(CCNS(C)(=O)=O)C1=CC(C)C(N)(N)C=C1.O=S(=O)(O)O.
What is the InChIKey of N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid?
The InChIKey is WKJMDPCJFADNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S.H2O4S/c1-4-16(8-7-15-19(3,17)18)11-5-6-12(13,14)10(2)9-11;1-5(2,3)4/h5-6,9-10,15H,4,7-8,13-14H2,1-3H3;(H2,1,2,3,4).
What are the key properties of N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid?
N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid has a molecular weight of 386.50 g/mol, XLogP of -1.09, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid is sourced from PubChem (CID 172837969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).