10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide

C17H19BrN4O2S — CID 54587689

IUPAC10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide
SMILESBr.Nc1ccc2c3c(nn2CCNCCO)-c2cc(O)ccc2Sc13
InChIInChI=1S/C17H18N4O2S.BrH/c18-12-2-3-13-15-16(20-21(13)7-5-19-6-8-22)11-9-10(23)1-4-14(11)24-17(12)15;/h1-4,9,19,22-23H,5-8,18H2;1H
InChIKeyNLGAWQCHNWGGFF-UHFFFAOYSA-N
MW423.34 g/mol
LogP2.62
Rot. Bonds5

About 10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide

10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide (PubChem CID 54587689) has the molecular formula C17H19BrN4O2S and a molecular weight of 423.34 g/mol. Its IUPAC name is 10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide.

Molecular Properties

Compound Name10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide
PubChem CID54587689
Molecular FormulaC17H19BrN4O2S
Molecular Weight423.34 g/mol
Exact Mass422.04
IUPAC Name10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide
SMILESBr.Nc1ccc2c3c(nn2CCNCCO)-c2cc(O)ccc2Sc13
InChIInChI=1S/C17H18N4O2S.BrH/c18-12-2-3-13-15-16(20-21(13)7-5-19-6-8-22)11-9-10(23)1-4-14(11)24-17(12)15;/h1-4,9,19,22-23H,5-8,18H2;1H
InChIKeyNLGAWQCHNWGGFF-UHFFFAOYSA-N
XLogP2.62
TPSA96.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide?
The IUPAC name of 10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide (CID 54587689) is 10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide.
What is the SMILES notation for 10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide?
The canonical SMILES for 10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide is Br.Nc1ccc2c3c(nn2CCNCCO)-c2cc(O)ccc2Sc13.
What is the InChIKey of 10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide?
The InChIKey is NLGAWQCHNWGGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S.BrH/c18-12-2-3-13-15-16(20-21(13)7-5-19-6-8-22)11-9-10(23)1-4-14(11)24-17(12)15;/h1-4,9,19,22-23H,5-8,18H2;1H.
What are the key properties of 10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide?
10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide has a molecular weight of 423.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-14-[2-(2-hydroxyethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;hydrobromide is sourced from PubChem (CID 54587689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).