1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid

C47H51N11O5S2 — CID 118490180

IUPAC1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCCSc1nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N\c2cccc3ccccc23)nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N/c2c(S(=O)(=O)O)ccc3ccccc23)n1
InChIInChI=1S/C47H51N11O5S2/c1-8-57(9-2)39-26-35(37(28-41(39)62-6)54-53-34-23-17-20-30-18-13-15-21-32(30)34)48-45-50-46(52-47(51-45)64-12-5)49-36-27-40(58(10-3)11-4)42(63-7)29-38(36)55-56-44-33-22-16-14-19-31(33)24-25-43(44)65(59,60)61/h13-29H,8-12H2,1-7H3,(H,59,60,61)(H2,48,49,50,51,52)/b54-53-,56-55+
InChIKeyHCIZTBKPBMHHIT-DRZRVRORSA-N
MW914.13 g/mol
LogP12.56
Rot. Bonds19

About 1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid

1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 118490180) has the molecular formula C47H51N11O5S2 and a molecular weight of 914.13 g/mol. Its IUPAC name is 1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID118490180
Molecular FormulaC47H51N11O5S2
Molecular Weight914.13 g/mol
Exact Mass913.35
IUPAC Name1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCCSc1nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N\c2cccc3ccccc23)nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N/c2c(S(=O)(=O)O)ccc3ccccc23)n1
InChIInChI=1S/C47H51N11O5S2/c1-8-57(9-2)39-26-35(37(28-41(39)62-6)54-53-34-23-17-20-30-18-13-15-21-32(30)34)48-45-50-46(52-47(51-45)64-12-5)49-36-27-40(58(10-3)11-4)42(63-7)29-38(36)55-56-44-33-22-16-14-19-31(33)24-25-43(44)65(59,60)61/h13-29H,8-12H2,1-7H3,(H,59,60,61)(H2,48,49,50,51,52)/b54-53-,56-55+
InChIKeyHCIZTBKPBMHHIT-DRZRVRORSA-N
XLogP12.56
TPSA191.48 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.13
LogP ≤ 512.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid (CID 118490180) is 1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid is CCSc1nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N\c2cccc3ccccc23)nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N/c2c(S(=O)(=O)O)ccc3ccccc23)n1.
What is the InChIKey of 1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is HCIZTBKPBMHHIT-DRZRVRORSA-N. The full InChI is InChI=1S/C47H51N11O5S2/c1-8-57(9-2)39-26-35(37(28-41(39)62-6)54-53-34-23-17-20-30-18-13-15-21-32(30)34)48-45-50-46(52-47(51-45)64-12-5)49-36-27-40(58(10-3)11-4)42(63-7)29-38(36)55-56-44-33-22-16-14-19-31(33)24-25-43(44)65(59,60)61/h13-29H,8-12H2,1-7H3,(H,59,60,61)(H2,48,49,50,51,52)/b54-53-,56-55+.
What are the key properties of 1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid?
1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 914.13 g/mol, XLogP of 12.56, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 118490180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).