diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate

C14H24N4O6S2 — CID 153326071

IUPACdiazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
SMILESNC1(N)C=CC(C=Cc2ccccc2)C(S(=O)(=O)[O-])(S(=O)(=O)[O-])C1.[NH4+].[NH4+]
InChIInChI=1S/C14H18N2O6S2.2H3N/c15-13(16)9-8-12(7-6-11-4-2-1-3-5-11)14(10-13,23(17,18)19)24(20,21)22;;/h1-9,12H,10,15-16H2,(H,17,18,19)(H,20,21,22);2*1H3
InChIKeyPREWRAUIRAHGTD-UHFFFAOYSA-N
MW408.50 g/mol
LogP0.43
Rot. Bonds4

About diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate

diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate (PubChem CID 153326071) has the molecular formula C14H24N4O6S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate.

Molecular Properties

Compound Namediazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
PubChem CID153326071
Molecular FormulaC14H24N4O6S2
Molecular Weight408.50 g/mol
Exact Mass408.11
IUPAC Namediazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
SMILESNC1(N)C=CC(C=Cc2ccccc2)C(S(=O)(=O)[O-])(S(=O)(=O)[O-])C1.[NH4+].[NH4+]
InChIInChI=1S/C14H18N2O6S2.2H3N/c15-13(16)9-8-12(7-6-11-4-2-1-3-5-11)14(10-13,23(17,18)19)24(20,21)22;;/h1-9,12H,10,15-16H2,(H,17,18,19)(H,20,21,22);2*1H3
InChIKeyPREWRAUIRAHGTD-UHFFFAOYSA-N
XLogP0.43
TPSA239.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid
CID 71430802
disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
CID 57376498
disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
CID 159789785
disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
CID 57349571
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
5,5-dibromo-6-[(E)-2-phenylethenyl]cyclohexa-1,3-diene
CID 87781266
5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid
CID 57349572
3-(aminomethylidene)-2-(2-phenylethenyl)cyclopentan-1-one
CID 174636766
(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
CID 134926258
4-(2-phenylethenyl)pyrrolidin-2-one
CID 154016573
2-[(E)-2-phenylethenyl]cyclopropan-1-amine
CID 122640920
2-[(E)-2-phenylethenyl]cyclobutan-1-one
CID 131241395

Frequently Asked Questions

What is the IUPAC name of diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?
The IUPAC name of diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate (CID 153326071) is diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate.
What is the SMILES notation for diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?
The canonical SMILES for diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate is NC1(N)C=CC(C=Cc2ccccc2)C(S(=O)(=O)[O-])(S(=O)(=O)[O-])C1.[NH4+].[NH4+].
What is the InChIKey of diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?
The InChIKey is PREWRAUIRAHGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S2.2H3N/c15-13(16)9-8-12(7-6-11-4-2-1-3-5-11)14(10-13,23(17,18)19)24(20,21)22;;/h1-9,12H,10,15-16H2,(H,17,18,19)(H,20,21,22);2*1H3.
What are the key properties of diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?
diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate has a molecular weight of 408.50 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate is sourced from PubChem (CID 153326071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).