N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine

C26H36N4O2S — CID 54581753

IUPACN-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ccc2c3c(n(CCN(CC)CC)cc13)-c1ccccc1S2(=O)=O
InChIInChI=1S/C26H36N4O2S/c1-5-28(6-2)16-15-27-22-13-14-24-25-21(22)19-30(18-17-29(7-3)8-4)26(25)20-11-9-10-12-23(20)33(24,31)32/h9-14,19,27H,5-8,15-18H2,1-4H3
InChIKeyQJLOSXLEUNEDRC-UHFFFAOYSA-N
MW468.67 g/mol
LogP4.55
Rot. Bonds11

About N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine

N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 54581753) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID54581753
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC NameN-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ccc2c3c(n(CCN(CC)CC)cc13)-c1ccccc1S2(=O)=O
InChIInChI=1S/C26H36N4O2S/c1-5-28(6-2)16-15-27-22-13-14-24-25-21(22)19-30(18-17-29(7-3)8-4)26(25)20-11-9-10-12-23(20)33(24,31)32/h9-14,19,27H,5-8,15-18H2,1-4H3
InChIKeyQJLOSXLEUNEDRC-UHFFFAOYSA-N
XLogP4.55
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine (CID 54581753) is N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1ccc2c3c(n(CCN(CC)CC)cc13)-c1ccccc1S2(=O)=O.
What is the InChIKey of N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is QJLOSXLEUNEDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-5-28(6-2)16-15-27-22-13-14-24-25-21(22)19-30(18-17-29(7-3)8-4)26(25)20-11-9-10-12-23(20)33(24,31)32/h9-14,19,27H,5-8,15-18H2,1-4H3.
What are the key properties of N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine?
N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 468.67 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[15-[2-(diethylamino)ethyl]-8,8-dioxo-8λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 54581753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).