5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid

C17H26N6O4S — CID 169376957

IUPAC5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(CNCCO)c(S(=O)(=O)O)c2)C(N)=N1
InChIInChI=1S/C17H26N6O4S/c18-15-21-16(19)23(17(22-15)6-2-1-3-7-17)13-5-4-12(11-20-8-9-24)14(10-13)28(25,26)27/h4-5,10,20,24H,1-3,6-9,11H2,(H,25,26,27)(H4,18,19,21,22)
InChIKeyQINPOXBBCALEJR-UHFFFAOYSA-N
MW410.50 g/mol
LogP0.12
Rot. Bonds6

About 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid

5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid (PubChem CID 169376957) has the molecular formula C17H26N6O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
PubChem CID169376957
Molecular FormulaC17H26N6O4S
Molecular Weight410.50 g/mol
Exact Mass410.17
IUPAC Name5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(CNCCO)c(S(=O)(=O)O)c2)C(N)=N1
InChIInChI=1S/C17H26N6O4S/c18-15-21-16(19)23(17(22-15)6-2-1-3-7-17)13-5-4-12(11-20-8-9-24)14(10-13)28(25,26)27/h4-5,10,20,24H,1-3,6-9,11H2,(H,25,26,27)(H4,18,19,21,22)
InChIKeyQINPOXBBCALEJR-UHFFFAOYSA-N
XLogP0.12
TPSA166.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
CID 169378350
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
CID 169373598
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
CID 169376707
5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
CID 124926063
[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanesulfonamide
CID 169374573
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid
CID 169376953
5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375908
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid
CID 169376891
5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]urea
CID 169375975
5-[3-(methylaminomethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373682

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
The IUPAC name of 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid (CID 169376957) is 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid is NC1=NC2(CCCCC2)N(c2ccc(CNCCO)c(S(=O)(=O)O)c2)C(N)=N1.
What is the InChIKey of 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
The InChIKey is QINPOXBBCALEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4S/c18-15-21-16(19)23(17(22-15)6-2-1-3-7-17)13-5-4-12(11-20-8-9-24)14(10-13)28(25,26)27/h4-5,10,20,24H,1-3,6-9,11H2,(H,25,26,27)(H4,18,19,21,22).
What are the key properties of 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid has a molecular weight of 410.50 g/mol, XLogP of 0.12, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 169376957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).