6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide

C63H77N9O22S4 — CID 167686888

IUPAC6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide
SMILESCc1ccc(S(=O)(=O)C(CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)N3CCN(C(=O)CN4C(=O)c5cccc6c(N)c(S(=O)(=O)[O-])cc(c56)C4=O)CC3)c3ccccc23)cc1.O=S(=O)=O
InChIInChI=1S/C63H77N9O19S3.O3S/c1-45-17-19-46(20-18-45)93(80,81)54(15-7-16-56(73)66-21-28-85-30-32-87-34-36-89-38-40-91-41-39-90-37-35-88-33-31-86-29-22-67-68-65)61(75)59-47-9-2-4-13-52(47)71(53-14-5-3-10-48(53)59)23-8-42-92(78,79)70-26-24-69(25-27-70)57(74)44-72-62(76)50-12-6-11-49-58(50)51(63(72)77)43-55(60(49)64)94(82,83)84;1-4(2)3/h2-6,9-14,17-20,43,54H,7-8,15-16,21-42,44H2,1H3,(H3-,64,66,73,76,77,82,83,84);
InChIKeyWIPJLVUDZPUIID-UHFFFAOYSA-N
MW1440.62 g/mol
LogP3.12
Rot. Bonds40

About 6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide

6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide (PubChem CID 167686888) has the molecular formula C63H77N9O22S4 and a molecular weight of 1440.62 g/mol. Its IUPAC name is 6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide.

Molecular Properties

Compound Name6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide
PubChem CID167686888
Molecular FormulaC63H77N9O22S4
Molecular Weight1440.62 g/mol
Exact Mass1439.41
IUPAC Name6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide
SMILESCc1ccc(S(=O)(=O)C(CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)N3CCN(C(=O)CN4C(=O)c5cccc6c(N)c(S(=O)(=O)[O-])cc(c56)C4=O)CC3)c3ccccc23)cc1.O=S(=O)=O
InChIInChI=1S/C63H77N9O19S3.O3S/c1-45-17-19-46(20-18-45)93(80,81)54(15-7-16-56(73)66-21-28-85-30-32-87-34-36-89-38-40-91-41-39-90-37-35-88-33-31-86-29-22-67-68-65)61(75)59-47-9-2-4-13-52(47)71(53-14-5-3-10-48(53)59)23-8-42-92(78,79)70-26-24-69(25-27-70)57(74)44-72-62(76)50-12-6-11-49-58(50)51(63(72)77)43-55(60(49)64)94(82,83)84;1-4(2)3/h2-6,9-14,17-20,43,54H,7-8,15-16,21-42,44H2,1H3,(H3-,64,66,73,76,77,82,83,84);
InChIKeyWIPJLVUDZPUIID-UHFFFAOYSA-N
XLogP3.12
TPSA427.06 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001440.62
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide?
The IUPAC name of 6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide (CID 167686888) is 6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide.
What is the SMILES notation for 6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide?
The canonical SMILES for 6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide is Cc1ccc(S(=O)(=O)C(CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)N3CCN(C(=O)CN4C(=O)c5cccc6c(N)c(S(=O)(=O)[O-])cc(c56)C4=O)CC3)c3ccccc23)cc1.O=S(=O)=O.
What is the InChIKey of 6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide?
The InChIKey is WIPJLVUDZPUIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H77N9O19S3.O3S/c1-45-17-19-46(20-18-45)93(80,81)54(15-7-16-56(73)66-21-28-85-30-32-87-34-36-89-38-40-91-41-39-90-37-35-88-33-31-86-29-22-67-68-65)61(75)59-47-9-2-4-13-52(47)71(53-14-5-3-10-48(53)59)23-8-42-92(78,79)70-26-24-69(25-27-70)57(74)44-72-62(76)50-12-6-11-49-58(50)51(63(72)77)43-55(60(49)64)94(82,83)84;1-4(2)3/h2-6,9-14,17-20,43,54H,7-8,15-16,21-42,44H2,1H3,(H3-,64,66,73,76,77,82,83,84);.
What are the key properties of 6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide?
6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide has a molecular weight of 1440.62 g/mol, XLogP of 3.12, 40 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-[4-[3-[9-[6-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(4-methylphenyl)sulfonyl-6-oxohexanoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate;sulfur trioxide is sourced from PubChem (CID 167686888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).