N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide

C30H27IN4O2S3 — CID 162330735

IUPACN-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide
SMILESCc1ccc(S(=O)(=O)NN2C3CC[n+]4c(sc5ccccc54)C3=CC3=C4Sc5ccccc5N4CCC32)cc1.[I-]
InChIInChI=1S/C30H27N4O2S3.HI/c1-19-10-12-20(13-11-19)39(35,36)31-34-23-14-16-32-25-6-2-4-8-27(25)37-29(32)21(23)18-22-24(34)15-17-33-26-7-3-5-9-28(26)38-30(22)33;/h2-13,18,23-24,31H,14-17H2,1H3;1H/q+1;/p-1
InChIKeyHQANKFMEHSYFEK-UHFFFAOYSA-M
MW698.68 g/mol
LogP2.46
Rot. Bonds3

About N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide

N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide (PubChem CID 162330735) has the molecular formula C30H27IN4O2S3 and a molecular weight of 698.68 g/mol. Its IUPAC name is N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide.

Molecular Properties

Compound NameN-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide
PubChem CID162330735
Molecular FormulaC30H27IN4O2S3
Molecular Weight698.68 g/mol
Exact Mass698.03
IUPAC NameN-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide
SMILESCc1ccc(S(=O)(=O)NN2C3CC[n+]4c(sc5ccccc54)C3=CC3=C4Sc5ccccc5N4CCC32)cc1.[I-]
InChIInChI=1S/C30H27N4O2S3.HI/c1-19-10-12-20(13-11-19)39(35,36)31-34-23-14-16-32-25-6-2-4-8-27(25)37-29(32)21(23)18-22-24(34)15-17-33-26-7-3-5-9-28(26)38-30(22)33;/h2-13,18,23-24,31H,14-17H2,1H3;1H/q+1;/p-1
InChIKeyHQANKFMEHSYFEK-UHFFFAOYSA-M
XLogP2.46
TPSA56.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.68
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide?
The IUPAC name of N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide (CID 162330735) is N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide.
What is the SMILES notation for N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide?
The canonical SMILES for N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide is Cc1ccc(S(=O)(=O)NN2C3CC[n+]4c(sc5ccccc54)C3=CC3=C4Sc5ccccc5N4CCC32)cc1.[I-].
What is the InChIKey of N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide?
The InChIKey is HQANKFMEHSYFEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27N4O2S3.HI/c1-19-10-12-20(13-11-19)39(35,36)31-34-23-14-16-32-25-6-2-4-8-27(25)37-29(32)21(23)18-22-24(34)15-17-33-26-7-3-5-9-28(26)38-30(22)33;/h2-13,18,23-24,31H,14-17H2,1H3;1H/q+1;/p-1.
What are the key properties of N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide?
N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide has a molecular weight of 698.68 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide is sourced from PubChem (CID 162330735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).