10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride

C21H30Cl3N5OS — CID 139725681

IUPAC10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride
SMILESCCN(CC)CCn1nc2c3c(c(NCCN)ccc31)Sc1ccc(O)cc1-2.Cl.Cl.Cl
InChIInChI=1S/C21H27N5OS.3ClH/c1-3-25(4-2)11-12-26-17-7-6-16(23-10-9-22)21-19(17)20(24-26)15-13-14(27)5-8-18(15)28-21;;;/h5-8,13,23,27H,3-4,9-12,22H2,1-2H3;3*1H
InChIKeyHKLYWXHEVWGQEW-UHFFFAOYSA-N
MW506.93 g/mol
LogP4.85
Rot. Bonds8

About 10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride

10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride (PubChem CID 139725681) has the molecular formula C21H30Cl3N5OS and a molecular weight of 506.93 g/mol. Its IUPAC name is 10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride.

Molecular Properties

Compound Name10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride
PubChem CID139725681
Molecular FormulaC21H30Cl3N5OS
Molecular Weight506.93 g/mol
Exact Mass505.12
IUPAC Name10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride
SMILESCCN(CC)CCn1nc2c3c(c(NCCN)ccc31)Sc1ccc(O)cc1-2.Cl.Cl.Cl
InChIInChI=1S/C21H27N5OS.3ClH/c1-3-25(4-2)11-12-26-17-7-6-16(23-10-9-22)21-19(17)20(24-26)15-13-14(27)5-8-18(15)28-21;;;/h5-8,13,23,27H,3-4,9-12,22H2,1-2H3;3*1H
InChIKeyHKLYWXHEVWGQEW-UHFFFAOYSA-N
XLogP4.85
TPSA79.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.93
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride?
The IUPAC name of 10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride (CID 139725681) is 10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride.
What is the SMILES notation for 10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride?
The canonical SMILES for 10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride is CCN(CC)CCn1nc2c3c(c(NCCN)ccc31)Sc1ccc(O)cc1-2.Cl.Cl.Cl.
What is the InChIKey of 10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride?
The InChIKey is HKLYWXHEVWGQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS.3ClH/c1-3-25(4-2)11-12-26-17-7-6-16(23-10-9-22)21-19(17)20(24-26)15-13-14(27)5-8-18(15)28-21;;;/h5-8,13,23,27H,3-4,9-12,22H2,1-2H3;3*1H.
What are the key properties of 10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride?
10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride has a molecular weight of 506.93 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-aminoethylamino)-14-[2-(diethylamino)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;trihydrochloride is sourced from PubChem (CID 139725681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).