4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid

C19H23NO7S2 — CID 163568574

IUPAC4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid
SMILESC=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)C1CCC(C)CC1
InChIInChI=1S/C19H23NO7S2/c1-11-3-5-13(6-4-11)12(2)20-17-9-15(28(22,23)24)7-14-8-16(29(25,26)27)10-18(21)19(14)17/h7-11,13,20-21H,2-6H2,1H3,(H,22,23,24)(H,25,26,27)
InChIKeyFXGXKGMCACGHII-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.79
Rot. Bonds5

About 4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid

4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid (PubChem CID 163568574) has the molecular formula C19H23NO7S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid
PubChem CID163568574
Molecular FormulaC19H23NO7S2
Molecular Weight441.53 g/mol
Exact Mass441.09
IUPAC Name4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid
SMILESC=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)C1CCC(C)CC1
InChIInChI=1S/C19H23NO7S2/c1-11-3-5-13(6-4-11)12(2)20-17-9-15(28(22,23)24)7-14-8-16(29(25,26)27)10-18(21)19(14)17/h7-11,13,20-21H,2-6H2,1H3,(H,22,23,24)(H,25,26,27)
InChIKeyFXGXKGMCACGHII-UHFFFAOYSA-N
XLogP3.79
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
Chromotropic acid sodium salt
CID 88518702
4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 102295742
4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid
CID 154147612
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid
CID 23335900
CID 173449567
CID 173449567
4,5,7-trihydroxynaphthalene-2-sulfonic acid
CID 82254474
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 11048924
4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248690
4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248693
4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 57198974

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid (CID 163568574) is 4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid is C=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)C1CCC(C)CC1.
What is the InChIKey of 4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid?
The InChIKey is FXGXKGMCACGHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7S2/c1-11-3-5-13(6-4-11)12(2)20-17-9-15(28(22,23)24)7-14-8-16(29(25,26)27)10-18(21)19(14)17/h7-11,13,20-21H,2-6H2,1H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid?
4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid has a molecular weight of 441.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 163568574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).