N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide

C21H28BrN5S — CID 54585665

IUPACN'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide
SMILESBr.CCN(CC)CCn1nc2c3c(c(NCCN)ccc31)Sc1ccccc1-2
InChIInChI=1S/C21H27N5S.BrH/c1-3-25(4-2)13-14-26-17-10-9-16(23-12-11-22)21-19(17)20(24-26)15-7-5-6-8-18(15)27-21;/h5-10,23H,3-4,11-14,22H2,1-2H3;1H
InChIKeyAGXLQQDGNCPSCF-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.46
Rot. Bonds8

About N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide

N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide (PubChem CID 54585665) has the molecular formula C21H28BrN5S and a molecular weight of 462.46 g/mol. Its IUPAC name is N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide.

Molecular Properties

Compound NameN'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide
PubChem CID54585665
Molecular FormulaC21H28BrN5S
Molecular Weight462.46 g/mol
Exact Mass461.12
IUPAC NameN'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide
SMILESBr.CCN(CC)CCn1nc2c3c(c(NCCN)ccc31)Sc1ccccc1-2
InChIInChI=1S/C21H27N5S.BrH/c1-3-25(4-2)13-14-26-17-10-9-16(23-12-11-22)21-19(17)20(24-26)15-7-5-6-8-18(15)27-21;/h5-10,23H,3-4,11-14,22H2,1-2H3;1H
InChIKeyAGXLQQDGNCPSCF-UHFFFAOYSA-N
XLogP4.46
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide?
The IUPAC name of N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide (CID 54585665) is N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide.
What is the SMILES notation for N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide?
The canonical SMILES for N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide is Br.CCN(CC)CCn1nc2c3c(c(NCCN)ccc31)Sc1ccccc1-2.
What is the InChIKey of N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide?
The InChIKey is AGXLQQDGNCPSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5S.BrH/c1-3-25(4-2)13-14-26-17-10-9-16(23-12-11-22)21-19(17)20(24-26)15-7-5-6-8-18(15)27-21;/h5-10,23H,3-4,11-14,22H2,1-2H3;1H.
What are the key properties of N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide?
N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide has a molecular weight of 462.46 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine;hydrobromide is sourced from PubChem (CID 54585665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).