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]propane-1,3-diamine;hydrochloride

C22H30ClN5S — CID 139644093

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]propane-1,3-diamine;hydrochloride
SMILESCCN(CC)CCn1nc2c3c(c(NCCCN)ccc31)Sc1ccccc1-2.Cl
InChIInChI=1S/C22H29N5S.ClH/c1-3-26(4-2)14-15-27-18-11-10-17(24-13-7-12-23)22-20(18)21(25-27)16-8-5-6-9-19(16)28-22;/h5-6,8-11,24H,3-4,7,12-15,23H2,1-2H3;1H
InChIKeyFCXSRKXTBUDTFA-UHFFFAOYSA-N
MW432.04 g/mol
LogP4.69
Rot. Bonds9

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]propane-1,3-diamine;hydrochloride

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]propane-1,3-diamine;hydrochloride (PubChem CID 139644093) has the molecular formula C22H30ClN5S and a molecular weight of 432.04 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]propane-1,3-diamine;hydrochloride.

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]propane-1,3-diamine;hydrochloride
PubChem CID139644093
Molecular FormulaC22H30ClN5S
Molecular Weight432.04 g/mol
Exact Mass431.19
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]propane-1,3-diamine;hydrochloride
SMILESCCN(CC)CCn1nc2c3c(c(NCCCN)ccc31)Sc1ccccc1-2.Cl
InChIInChI=1S/C22H29N5S.ClH/c1-3-26(4-2)14-15-27-18-11-10-17(24-13-7-12-23)22-20(18)21(25-27)16-8-5-6-9-19(16)28-22;/h5-6,8-11,24H,3-4,7,12-15,23H2,1-2H3;1H
InChIKeyFCXSRKXTBUDTFA-UHFFFAOYSA-N
XLogP4.69
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.04
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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]propane-1,3-diamine;hydrochloride 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]propane-1,3-diamine;hydrochloride?
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]propane-1,3-diamine;hydrochloride (CID 139644093) 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]propane-1,3-diamine;hydrochloride.
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]propane-1,3-diamine;hydrochloride?
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]propane-1,3-diamine;hydrochloride is CCN(CC)CCn1nc2c3c(c(NCCCN)ccc31)Sc1ccccc1-2.Cl.
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]propane-1,3-diamine;hydrochloride?
The InChIKey is FCXSRKXTBUDTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5S.ClH/c1-3-26(4-2)14-15-27-18-11-10-17(24-13-7-12-23)22-20(18)21(25-27)16-8-5-6-9-19(16)28-22;/h5-6,8-11,24H,3-4,7,12-15,23H2,1-2H3;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]propane-1,3-diamine;hydrochloride?
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]propane-1,3-diamine;hydrochloride has a molecular weight of 432.04 g/mol, XLogP of 4.69, 9 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]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 139644093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).