diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium

C29H40IN6O7S+ — CID 177366020

IUPACdiaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium
SMILESCOc1ccc(I)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCC(OC(=O)CCCC[NH+]=C(N)N)CC2)cc1
InChIInChI=1S/C29H39IN6O7S/c1-42-25-14-7-20(30)18-24(25)27(38)33-17-15-19-5-12-23(13-6-19)44(40,41)36-29(39)35-21-8-10-22(11-9-21)43-26(37)4-2-3-16-34-28(31)32/h5-7,12-14,18,21-22H,2-4,8-11,15-17H2,1H3,(H,33,38)(H4,31,32,34)(H2,35,36,39)/p+1
InChIKeyNWTWHZOZIFWGEH-UHFFFAOYSA-O
MW743.64 g/mol
LogP0.64
Rot. Bonds14

About diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium

diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium (PubChem CID 177366020) has the molecular formula C29H40IN6O7S+ and a molecular weight of 743.64 g/mol. Its IUPAC name is diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium.

Molecular Properties

Compound Namediaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium
PubChem CID177366020
Molecular FormulaC29H40IN6O7S+
Molecular Weight743.64 g/mol
Exact Mass743.17
IUPAC Namediaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium
SMILESCOc1ccc(I)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCC(OC(=O)CCCC[NH+]=C(N)N)CC2)cc1
InChIInChI=1S/C29H39IN6O7S/c1-42-25-14-7-20(30)18-24(25)27(38)33-17-15-19-5-12-23(13-6-19)44(40,41)36-29(39)35-21-8-10-22(11-9-21)43-26(37)4-2-3-16-34-28(31)32/h5-7,12-14,18,21-22H,2-4,8-11,15-17H2,1H3,(H,33,38)(H4,31,32,34)(H2,35,36,39)/p+1
InChIKeyNWTWHZOZIFWGEH-UHFFFAOYSA-O
XLogP0.64
TPSA205.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.64
LogP ≤ 50.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium?
The IUPAC name of diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium (CID 177366020) is diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium.
What is the SMILES notation for diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium?
The canonical SMILES for diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium is COc1ccc(I)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCC(OC(=O)CCCC[NH+]=C(N)N)CC2)cc1.
What is the InChIKey of diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium?
The InChIKey is NWTWHZOZIFWGEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H39IN6O7S/c1-42-25-14-7-20(30)18-24(25)27(38)33-17-15-19-5-12-23(13-6-19)44(40,41)36-29(39)35-21-8-10-22(11-9-21)43-26(37)4-2-3-16-34-28(31)32/h5-7,12-14,18,21-22H,2-4,8-11,15-17H2,1H3,(H,33,38)(H4,31,32,34)(H2,35,36,39)/p+1.
What are the key properties of diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium?
diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium has a molecular weight of 743.64 g/mol, XLogP of 0.64, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[5-[4-[[4-[2-[(5-iodo-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]oxy-5-oxopentyl]azanium is sourced from PubChem (CID 177366020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).