N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane

C47H60N10O6S2+2 — CID 143776371

IUPACN-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane
SMILESC.CC(=O)NCCSSCCNC(=O)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21.OCCN(CCO)c1ccc(/N=N/c2ccc3ccccc3[nH+]2)cc1
InChIInChI=1S/C27H34N6O4S2.C19H20N4O2.CH4/c1-21(36)28-12-18-38-39-19-13-29-27(37)20-33-25-5-3-2-4-22(25)6-11-26(33)31-30-23-7-9-24(10-8-23)32(14-16-34)15-17-35;24-13-11-23(12-14-25)17-8-6-16(7-9-17)21-22-19-10-5-15-3-1-2-4-18(15)20-19;/h2-11,34-35H,12-20H2,1H3,(H-,28,29,36,37);1-10,24-25H,11-14H2;1H4/p+2/b;22-21+;
InChIKeyDNSOCUIBIUZSMP-IQCDYXPOSA-P
MW925.19 g/mol
LogP6.46
Rot. Bonds23

About N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane

N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane (PubChem CID 143776371) has the molecular formula C47H60N10O6S2+2 and a molecular weight of 925.19 g/mol. Its IUPAC name is N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane.

Molecular Properties

Compound NameN-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane
PubChem CID143776371
Molecular FormulaC47H60N10O6S2+2
Molecular Weight925.19 g/mol
Exact Mass924.41
IUPAC NameN-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane
SMILESC.CC(=O)NCCSSCCNC(=O)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21.OCCN(CCO)c1ccc(/N=N/c2ccc3ccccc3[nH+]2)cc1
InChIInChI=1S/C27H34N6O4S2.C19H20N4O2.CH4/c1-21(36)28-12-18-38-39-19-13-29-27(37)20-33-25-5-3-2-4-22(25)6-11-26(33)31-30-23-7-9-24(10-8-23)32(14-16-34)15-17-35;24-13-11-23(12-14-25)17-8-6-16(7-9-17)21-22-19-10-5-15-3-1-2-4-18(15)20-19;/h2-11,34-35H,12-20H2,1H3,(H-,28,29,36,37);1-10,24-25H,11-14H2;1H4/p+2/b;22-21+;
InChIKeyDNSOCUIBIUZSMP-IQCDYXPOSA-P
XLogP6.46
TPSA213.06 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500925.19
LogP ≤ 56.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane?
The IUPAC name of N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane (CID 143776371) is N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane.
What is the SMILES notation for N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane?
The canonical SMILES for N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane is C.CC(=O)NCCSSCCNC(=O)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21.OCCN(CCO)c1ccc(/N=N/c2ccc3ccccc3[nH+]2)cc1.
What is the InChIKey of N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane?
The InChIKey is DNSOCUIBIUZSMP-IQCDYXPOSA-P. The full InChI is InChI=1S/C27H34N6O4S2.C19H20N4O2.CH4/c1-21(36)28-12-18-38-39-19-13-29-27(37)20-33-25-5-3-2-4-22(25)6-11-26(33)31-30-23-7-9-24(10-8-23)32(14-16-34)15-17-35;24-13-11-23(12-14-25)17-8-6-16(7-9-17)21-22-19-10-5-15-3-1-2-4-18(15)20-19;/h2-11,34-35H,12-20H2,1H3,(H-,28,29,36,37);1-10,24-25H,11-14H2;1H4/p+2/b;22-21+;.
What are the key properties of N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane?
N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane has a molecular weight of 925.19 g/mol, XLogP of 6.46, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetamide;2-[N-(2-hydroxyethyl)-4-(quinolin-1-ium-2-yldiazenyl)anilino]ethanol;methane is sourced from PubChem (CID 143776371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).