3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C34H48N3O12PS2 — CID 135974829

IUPAC3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)cc(NC(=O)CP(=O)(O)O)c3c2O)cc1
InChIInChI=1S/C34H48N3O12PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-47-27-18-16-26(17-19-27)36-37-33-30(52(44,45)46)22-25-21-28(51-49-48-40)23-29(32(25)34(33)39)35-31(38)24-50(41,42)43/h16-19,21-23,39-40H,2-15,20,24H2,1H3,(H,35,38)(H2,41,42,43)(H,44,45,46)/b37-36+
InChIKeyBFDYMDOELKIRHP-BSRQYYOTSA-N
MW785.88 g/mol
LogP9.61
Rot. Bonds25

About 3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135974829) has the molecular formula C34H48N3O12PS2 and a molecular weight of 785.88 g/mol. Its IUPAC name is 3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135974829
Molecular FormulaC34H48N3O12PS2
Molecular Weight785.88 g/mol
Exact Mass785.24
IUPAC Name3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)cc(NC(=O)CP(=O)(O)O)c3c2O)cc1
InChIInChI=1S/C34H48N3O12PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-47-27-18-16-26(17-19-27)36-37-33-30(52(44,45)46)22-25-21-28(51-49-48-40)23-29(32(25)34(33)39)35-31(38)24-50(41,42)43/h16-19,21-23,39-40H,2-15,20,24H2,1H3,(H,35,38)(H2,41,42,43)(H,44,45,46)/b37-36+
InChIKeyBFDYMDOELKIRHP-BSRQYYOTSA-N
XLogP9.61
TPSA233.87 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500785.88
LogP ≤ 59.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136898111
7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230739
4-[(4-hydroxyphenyl)diazenyl]-N'-(4-tetradecoxybenzoyl)benzohydrazide
CID 136754074
3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
CID 136653953
4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135984618
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
4-[(4-methoxyphenyl)diazenyl]-N'-(4-octoxybenzoyl)benzohydrazide
CID 137270173
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
bis(4-heptoxyphenyl)diazene
CID 13087198
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135974829) is 3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is CCCCCCCCCCCCCCCCOc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)cc(NC(=O)CP(=O)(O)O)c3c2O)cc1.
What is the InChIKey of 3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is BFDYMDOELKIRHP-BSRQYYOTSA-N. The full InChI is InChI=1S/C34H48N3O12PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-47-27-18-16-26(17-19-27)36-37-33-30(52(44,45)46)22-25-21-28(51-49-48-40)23-29(32(25)34(33)39)35-31(38)24-50(41,42)43/h16-19,21-23,39-40H,2-15,20,24H2,1H3,(H,35,38)(H2,41,42,43)(H,44,45,46)/b37-36+.
What are the key properties of 3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 785.88 g/mol, XLogP of 9.61, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hexadecoxyphenyl)diazenyl]-4-hydroxy-5-[(2-phosphonoacetyl)amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135974829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).