2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide

C51H69ClN6O12S3 — CID 158631308

About 2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide

2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide (PubChem CID 158631308) has the molecular formula C51H69ClN6O12S3 and a molecular weight of 1089.80 g/mol. Its IUPAC name is 2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: 2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide
• PubChem CID: 158631308
• Molecular Formula: C51H69ClN6O12S3
• Molecular Weight: 1089.80 g/mol
• Exact Mass: 1088.38
• IUPAC Name: 2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide
• SMILES: CCCCN1C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCCCC(=O)CCCCCc2nc(Cl)nc(NCCCCCC(=O)O)n2)c2ccccc21.O=S(=O)=O
• InChI: InChI=1S/C51H69ClN6O9S2.O3S/c1-5-6-34-58-42-25-18-17-24-40(42)51(4,32-19-9-12-23-38(59)22-11-7-15-28-46-54-48(52)56-49(55-46)53-33-20-10-16-29-47(60)61)45(58)27-14-8-13-26-44-50(2,3)41-37-39(69(65,66)67)30-31-43(41)57(44)35-21-36-68(62,63)64;1-4(2)3/h8,13-14,17-18,24-27,30-31,37H,5-7,9-12,15-16,19-23,28-29,32-36H2,1-4H3,(H3-,53,54,55,56,60,61,62,63,64,65,66,67)
• InChIKey: HZFPRHCCAYWTMD-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 274.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.80
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide?

The IUPAC name of 2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide (CID 158631308) is 2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide.

What is the SMILES notation for 2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide?

The canonical SMILES for 2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide is CCCCN1C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCCCC(=O)CCCCCc2nc(Cl)nc(NCCCCCC(=O)O)n2)c2ccccc21.O=S(=O)=O.

What is the InChIKey of 2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide?

The InChIKey is HZFPRHCCAYWTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69ClN6O9S2.O3S/c1-5-6-34-58-42-25-18-17-24-40(42)51(4,32-19-9-12-23-38(59)22-11-7-15-28-46-54-48(52)56-49(55-46)53-33-20-10-16-29-47(60)61)45(58)27-14-8-13-26-44-50(2,3)41-37-39(69(65,66)67)30-31-43(41)57(44)35-21-36-68(62,63)64;1-4(2)3/h8,13-14,17-18,24-27,30-31,37H,5-7,9-12,15-16,19-23,28-29,32-36H2,1-4H3,(H3-,53,54,55,56,60,61,62,63,64,65,66,67);.

What are the key properties of 2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide?

2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide has a molecular weight of 1089.80 g/mol, XLogP of 9.03, 30 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-butyl-3-[11-[4-(5-carboxypentylamino)-6-chloro-1,3,5-triazin-2-yl]-6-oxoundecyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;sulfur trioxide is sourced from PubChem (CID 158631308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).