2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium

C17H22N5O+ — CID 2038152

IUPAC2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium
SMILESCC(C)c1nc2oc3c(NCC[NH3+])ncnc3c2c2c1CCC2
InChIInChI=1S/C17H21N5O/c1-9(2)13-11-5-3-4-10(11)12-14-15(23-17(12)22-13)16(19-7-6-18)21-8-20-14/h8-9H,3-7,18H2,1-2H3,(H,19,20,21)/p+1
InChIKeyLNZDRRUUDBEVDY-UHFFFAOYSA-O
MW312.40 g/mol
LogP2.04
Rot. Bonds4

About 2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium

2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium (PubChem CID 2038152) has the molecular formula C17H22N5O+ and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium.

Molecular Properties

Compound Name2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium
PubChem CID2038152
Molecular FormulaC17H22N5O+
Molecular Weight312.40 g/mol
Exact Mass312.18
IUPAC Name2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium
SMILESCC(C)c1nc2oc3c(NCC[NH3+])ncnc3c2c2c1CCC2
InChIInChI=1S/C17H21N5O/c1-9(2)13-11-5-3-4-10(11)12-14-15(23-17(12)22-13)16(19-7-6-18)21-8-20-14/h8-9H,3-7,18H2,1-2H3,(H,19,20,21)/p+1
InChIKeyLNZDRRUUDBEVDY-UHFFFAOYSA-O
XLogP2.04
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium?
The IUPAC name of 2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium (CID 2038152) is 2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium.
What is the SMILES notation for 2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium?
The canonical SMILES for 2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium is CC(C)c1nc2oc3c(NCC[NH3+])ncnc3c2c2c1CCC2.
What is the InChIKey of 2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium?
The InChIKey is LNZDRRUUDBEVDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5O/c1-9(2)13-11-5-3-4-10(11)12-14-15(23-17(12)22-13)16(19-7-6-18)21-8-20-14/h8-9H,3-7,18H2,1-2H3,(H,19,20,21)/p+1.
What are the key properties of 2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium?
2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium has a molecular weight of 312.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-propan-2-yl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethylazanium is sourced from PubChem (CID 2038152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).