guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate

C7H15N5O4S — CID 174589789

IUPACguanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCc1cnc[nH]1.[H]N=C(N)N
InChIInChI=1S/C6H10N2O4S.CH5N3/c9-13(10,11)12-3-1-2-6-4-7-5-8-6;2-1(3)4/h4-5H,1-3H2,(H,7,8)(H,9,10,11);(H5,2,3,4)
InChIKeyBONROVCUFPGCQT-UHFFFAOYSA-N
MW265.29 g/mol
LogP-1.00
Rot. Bonds5

About guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate

guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate (PubChem CID 174589789) has the molecular formula C7H15N5O4S and a molecular weight of 265.29 g/mol. Its IUPAC name is guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate.

Molecular Properties

Compound Nameguanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate
PubChem CID174589789
Molecular FormulaC7H15N5O4S
Molecular Weight265.29 g/mol
Exact Mass265.08
IUPAC Nameguanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCc1cnc[nH]1.[H]N=C(N)N
InChIInChI=1S/C6H10N2O4S.CH5N3/c9-13(10,11)12-3-1-2-6-4-7-5-8-6;2-1(3)4/h4-5H,1-3H2,(H,7,8)(H,9,10,11);(H5,2,3,4)
InChIKeyBONROVCUFPGCQT-UHFFFAOYSA-N
XLogP-1.00
TPSA168.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-1.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
CID 19766310
1-(cyclopropylmethyl)-1-[3-(1H-imidazol-5-yl)propoxy]urea
CID 23219024
3-(1H-imidazol-5-yl)propyl N-pentylcarbamate
CID 10537959
3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate
CID 19710619
5-[6-[6-(1H-imidazol-5-yl)hexoxy]hexyl]-1H-imidazole
CID 69024759
methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate
CID 10334021
3-(1H-imidazol-5-yl)propyl N-octylcarbamate
CID 10564790
3-(1H-imidazol-5-yl)propyl piperidine-1-carboxylate
CID 10522002
4-(1H-imidazol-5-yl)butan-1-amine
CID 13499360
3-(1H-imidazol-5-yl)propyl N-(2-methylpropyl)carbamate
CID 10727902
ethane-1,2-diamine;2-(1H-imidazol-5-yl)ethanamine
CID 174826915
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337

Frequently Asked Questions

What is the IUPAC name of guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate?
The IUPAC name of guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate (CID 174589789) is guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate.
What is the SMILES notation for guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate?
The canonical SMILES for guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate is O=S(=O)(O)OCCCc1cnc[nH]1.[H]N=C(N)N.
What is the InChIKey of guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate?
The InChIKey is BONROVCUFPGCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S.CH5N3/c9-13(10,11)12-3-1-2-6-4-7-5-8-6;2-1(3)4/h4-5H,1-3H2,(H,7,8)(H,9,10,11);(H5,2,3,4).
What are the key properties of guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate?
guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate has a molecular weight of 265.29 g/mol, XLogP of -1.00, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate is sourced from PubChem (CID 174589789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).