2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde

C28H36Cl2N4O2S2+2 — CID 87174246

IUPAC2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde
SMILESCSc1cc(Cl)c(C=O)c(N2CC[N+]3(CC2)CC[N+]2(CCN(c4cc(CS)cc(Cl)c4C=O)CC2)CC3)c1
InChIInChI=1S/C28H35Cl2N4O2S2/c1-38-22-16-26(30)24(19-36)28(17-22)32-4-8-34(9-5-32)12-10-33(11-13-34)6-2-31(3-7-33)27-15-21(20-37)14-25(29)23(27)18-35/h14-19H,2-13,20H2,1H3/q+1/p+1
InChIKeyAEMLOORNEUNRPQ-UHFFFAOYSA-O
MW595.66 g/mol
LogP4.76
Rot. Bonds6

About 2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde

2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde (PubChem CID 87174246) has the molecular formula C28H36Cl2N4O2S2+2 and a molecular weight of 595.66 g/mol. Its IUPAC name is 2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde
PubChem CID87174246
Molecular FormulaC28H36Cl2N4O2S2+2
Molecular Weight595.66 g/mol
Exact Mass594.16
IUPAC Name2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde
SMILESCSc1cc(Cl)c(C=O)c(N2CC[N+]3(CC2)CC[N+]2(CCN(c4cc(CS)cc(Cl)c4C=O)CC2)CC3)c1
InChIInChI=1S/C28H35Cl2N4O2S2/c1-38-22-16-26(30)24(19-36)28(17-22)32-4-8-34(9-5-32)12-10-33(11-13-34)6-2-31(3-7-33)27-15-21(20-37)14-25(29)23(27)18-35/h14-19H,2-13,20H2,1H3/q+1/p+1
InChIKeyAEMLOORNEUNRPQ-UHFFFAOYSA-O
XLogP4.76
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.66
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde?
The IUPAC name of 2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde (CID 87174246) is 2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde.
What is the SMILES notation for 2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde?
The canonical SMILES for 2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde is CSc1cc(Cl)c(C=O)c(N2CC[N+]3(CC2)CC[N+]2(CCN(c4cc(CS)cc(Cl)c4C=O)CC2)CC3)c1.
What is the InChIKey of 2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde?
The InChIKey is AEMLOORNEUNRPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35Cl2N4O2S2/c1-38-22-16-26(30)24(19-36)28(17-22)32-4-8-34(9-5-32)12-10-33(11-13-34)6-2-31(3-7-33)27-15-21(20-37)14-25(29)23(27)18-35/h14-19H,2-13,20H2,1H3/q+1/p+1.
What are the key properties of 2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde?
2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde has a molecular weight of 595.66 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[12-(3-chloro-2-formyl-5-methylsulfanylphenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-4-(sulfanylmethyl)benzaldehyde is sourced from PubChem (CID 87174246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).