1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea

C30H43N8O4S2+3 — CID 59404350

IUPAC1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea
SMILESCC(=O)C[n+]1ccn2c1C[N+]1(CCCCCCCCNC(=S)Nc3ccc(SOON)cc3)CC3=NC=C[N+]3(CC(C)=O)C21
InChIInChI=1S/C30H42N8O4S2/c1-23(39)19-35-15-16-36-28(35)22-37(21-27-32-14-18-38(27,30(36)37)20-24(2)40)17-8-6-4-3-5-7-13-33-29(43)34-25-9-11-26(12-10-25)44-42-41-31/h9-12,14-16,18,30H,3-8,13,17,19-22,31H2,1-2H3,(H-,33,34,43)/q+2/p+1
InChIKeyVDQIIQDDSSTBCT-UHFFFAOYSA-O
MW643.86 g/mol
LogP3.61
Rot. Bonds17

About 1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea

1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea (PubChem CID 59404350) has the molecular formula C30H43N8O4S2+3 and a molecular weight of 643.86 g/mol. Its IUPAC name is 1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea.

Molecular Properties

Compound Name1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea
PubChem CID59404350
Molecular FormulaC30H43N8O4S2+3
Molecular Weight643.86 g/mol
Exact Mass643.28
IUPAC Name1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea
SMILESCC(=O)C[n+]1ccn2c1C[N+]1(CCCCCCCCNC(=S)Nc3ccc(SOON)cc3)CC3=NC=C[N+]3(CC(C)=O)C21
InChIInChI=1S/C30H42N8O4S2/c1-23(39)19-35-15-16-36-28(35)22-37(21-27-32-14-18-38(27,30(36)37)20-24(2)40)17-8-6-4-3-5-7-13-33-29(43)34-25-9-11-26(12-10-25)44-42-41-31/h9-12,14-16,18,30H,3-8,13,17,19-22,31H2,1-2H3,(H-,33,34,43)/q+2/p+1
InChIKeyVDQIIQDDSSTBCT-UHFFFAOYSA-O
XLogP3.61
TPSA123.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.86
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea?
The IUPAC name of 1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea (CID 59404350) is 1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea.
What is the SMILES notation for 1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea?
The canonical SMILES for 1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea is CC(=O)C[n+]1ccn2c1C[N+]1(CCCCCCCCNC(=S)Nc3ccc(SOON)cc3)CC3=NC=C[N+]3(CC(C)=O)C21.
What is the InChIKey of 1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea?
The InChIKey is VDQIIQDDSSTBCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H42N8O4S2/c1-23(39)19-35-15-16-36-28(35)22-37(21-27-32-14-18-38(27,30(36)37)20-24(2)40)17-8-6-4-3-5-7-13-33-29(43)34-25-9-11-26(12-10-25)44-42-41-31/h9-12,14-16,18,30H,3-8,13,17,19-22,31H2,1-2H3,(H-,33,34,43)/q+2/p+1.
What are the key properties of 1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea?
1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea has a molecular weight of 643.86 g/mol, XLogP of 3.61, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoperoxysulfanylphenyl)-3-[8-[2,11-bis(2-oxopropyl)-5,14-diaza-2,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]octyl]thiourea is sourced from PubChem (CID 59404350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).