N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine

C19H28N6OS — CID 3794288

IUPACN-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3
InChIInChI=1S/C19H28N6OS/c1-5-24(6-2)9-7-8-20-18-23-17-15(16-21-12-22-25(16)18)13-10-19(3,4)26-11-14(13)27-17/h12H,5-11H2,1-4H3,(H,20,23)
InChIKeyQDOMJTJLHAKPOA-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.33
Rot. Bonds7

About N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine

N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine (PubChem CID 3794288) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine
PubChem CID3794288
Molecular FormulaC19H28N6OS
Molecular Weight388.54 g/mol
Exact Mass388.20
IUPAC NameN-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3
InChIInChI=1S/C19H28N6OS/c1-5-24(6-2)9-7-8-20-18-23-17-15(16-21-12-22-25(16)18)13-10-19(3,4)26-11-14(13)27-17/h12H,5-11H2,1-4H3,(H,20,23)
InChIKeyQDOMJTJLHAKPOA-UHFFFAOYSA-N
XLogP3.33
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine (CID 3794288) is N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3.
What is the InChIKey of N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine?
The InChIKey is QDOMJTJLHAKPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS/c1-5-24(6-2)9-7-8-20-18-23-17-15(16-21-12-22-25(16)18)13-10-19(3,4)26-11-14(13)27-17/h12H,5-11H2,1-4H3,(H,20,23).
What are the key properties of N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine?
N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine has a molecular weight of 388.54 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 3794288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).