12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene

C15H21N11 — CID 102395319

IUPAC12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene
SMILESC#CCN1Cc2cn(nn2)CCN(CCN=[N+]=[N-])CCn2nncc2C1
InChIInChI=1S/C15H21N11/c1-2-4-24-11-14-12-25(22-19-14)8-6-23(5-3-17-20-16)7-9-26-15(13-24)10-18-21-26/h1,10,12H,3-9,11,13H2
InChIKeyURYIFSUBLGXERH-UHFFFAOYSA-N
MW355.41 g/mol
LogP0.13
Rot. Bonds4

About 12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene

12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene (PubChem CID 102395319) has the molecular formula C15H21N11 and a molecular weight of 355.41 g/mol. Its IUPAC name is 12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene.

Molecular Properties

Compound Name12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene
PubChem CID102395319
Molecular FormulaC15H21N11
Molecular Weight355.41 g/mol
Exact Mass355.20
IUPAC Name12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene
SMILESC#CCN1Cc2cn(nn2)CCN(CCN=[N+]=[N-])CCn2nncc2C1
InChIInChI=1S/C15H21N11/c1-2-4-24-11-14-12-25(22-19-14)8-6-23(5-3-17-20-16)7-9-26-15(13-24)10-18-21-26/h1,10,12H,3-9,11,13H2
InChIKeyURYIFSUBLGXERH-UHFFFAOYSA-N
XLogP0.13
TPSA116.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethyltriazol-4-yl)methyl]-N-methylprop-2-yn-1-amine
CID 155544230
1-[[1-[3-[4-(1,5,9-Triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane
CID 57393419
1-(1,1-Dimethylethyl)-N,N-bis[[1-(1,1-dimethylethyl)-1H-1,2,3-triazol-4-yl]methyl]-1H-1,2,3-triazole-4-methanamine
CID 44517920
1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine
CID 68944462
N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine
CID 102352063
N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine
CID 102395316
N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine
CID 102395317
11-(2-Azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene
CID 102395318
1,4,5,6,9,12,13,14,19,20,21-Undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene
CID 134974949
CID 135026025
CID 135026025
2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine
CID 139251714
N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine
CID 139251717

Frequently Asked Questions

What is the IUPAC name of 12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene?
The IUPAC name of 12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene (CID 102395319) is 12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene.
What is the SMILES notation for 12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene?
The canonical SMILES for 12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene is C#CCN1Cc2cn(nn2)CCN(CCN=[N+]=[N-])CCn2nncc2C1.
What is the InChIKey of 12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene?
The InChIKey is URYIFSUBLGXERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N11/c1-2-4-24-11-14-12-25(22-19-14)8-6-23(5-3-17-20-16)7-9-26-15(13-24)10-18-21-26/h1,10,12H,3-9,11,13H2.
What are the key properties of 12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene?
12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene has a molecular weight of 355.41 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene is sourced from PubChem (CID 102395319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).