N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid

C49H54N4O12S2 — CID 172960471

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid
SMILESCCC(C)(C)c1ccc(OCCCC/N=C(\O)c2cc(Oc3ccc(N/N=C4\C(=O)c5c(cc(S(=O)(=O)O)cc5/N=C(\C)O)C=C4S(=O)(=O)O)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C49H54N4O12S2/c1-8-48(4,5)31-16-21-40(38(26-31)49(6,7)9-2)64-23-13-12-22-50-47(57)37-28-41(35-14-10-11-15-36(35)45(37)55)65-33-19-17-32(18-20-33)52-53-44-42(67(61,62)63)25-30-24-34(66(58,59)60)27-39(51-29(3)54)43(30)46(44)56/h10-11,14-21,24-28,52,55H,8-9,12-13,22-23H2,1-7H3,(H,50,57)(H,51,54)(H,58,59,60)(H,61,62,63)/b53-44-
InChIKeyUVHUZHKFHUCZQA-VIVIGYJNSA-N
MW955.12 g/mol
LogP10.62
Rot. Bonds18

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid (PubChem CID 172960471) has the molecular formula C49H54N4O12S2 and a molecular weight of 955.12 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid
PubChem CID172960471
Molecular FormulaC49H54N4O12S2
Molecular Weight955.12 g/mol
Exact Mass954.32
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid
SMILESCCC(C)(C)c1ccc(OCCCC/N=C(\O)c2cc(Oc3ccc(N/N=C4\C(=O)c5c(cc(S(=O)(=O)O)cc5/N=C(\C)O)C=C4S(=O)(=O)O)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C49H54N4O12S2/c1-8-48(4,5)31-16-21-40(38(26-31)49(6,7)9-2)64-23-13-12-22-50-47(57)37-28-41(35-14-10-11-15-36(35)45(37)55)65-33-19-17-32(18-20-33)52-53-44-42(67(61,62)63)25-30-24-34(66(58,59)60)27-39(51-29(3)54)43(30)46(44)56/h10-11,14-21,24-28,52,55H,8-9,12-13,22-23H2,1-7H3,(H,50,57)(H,51,54)(H,58,59,60)(H,61,62,63)/b53-44-
InChIKeyUVHUZHKFHUCZQA-VIVIGYJNSA-N
XLogP10.62
TPSA254.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500955.12
LogP ≤ 510.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid with MolForge

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Related Compounds

(3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine)
CID 5485938
5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 139685288
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
CID 14028667
CID 173453133
CID 173453133
[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate
CID 21412885
4-[(4-acetamidophenyl)sulfonylamino]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 12525040
2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
CID 70579414
(3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6336728
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide
CID 19681035
3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide
CID 150701691

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid (CID 172960471) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid is CCC(C)(C)c1ccc(OCCCC/N=C(\O)c2cc(Oc3ccc(N/N=C4\C(=O)c5c(cc(S(=O)(=O)O)cc5/N=C(\C)O)C=C4S(=O)(=O)O)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid?
The InChIKey is UVHUZHKFHUCZQA-VIVIGYJNSA-N. The full InChI is InChI=1S/C49H54N4O12S2/c1-8-48(4,5)31-16-21-40(38(26-31)49(6,7)9-2)64-23-13-12-22-50-47(57)37-28-41(35-14-10-11-15-36(35)45(37)55)65-33-19-17-32(18-20-33)52-53-44-42(67(61,62)63)25-30-24-34(66(58,59)60)27-39(51-29(3)54)43(30)46(44)56/h10-11,14-21,24-28,52,55H,8-9,12-13,22-23H2,1-7H3,(H,50,57)(H,51,54)(H,58,59,60)(H,61,62,63)/b53-44-.
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid has a molecular weight of 955.12 g/mol, XLogP of 10.62, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[4-[(2E)-2-[8-(1-hydroxyethylideneamino)-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenoxy]naphthalene-2-carboximidic acid is sourced from PubChem (CID 172960471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).