2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile

C18H33N9 — CID 19930381

IUPAC2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile
SMILESN#CCN1CCNCCNCCNCCNCCNCC1(CC#N)CC#N
InChIInChI=1S/C18H33N9/c19-3-1-18(2-4-20)17-26-13-12-24-9-8-22-6-7-23-10-11-25-14-16-27(18)15-5-21/h22-26H,1-2,6-17H2
InChIKeyKIQSUCXYIMIVDM-UHFFFAOYSA-N
MW375.53 g/mol
LogP-1.66
Rot. Bonds3

About 2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile

2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile (PubChem CID 19930381) has the molecular formula C18H33N9 and a molecular weight of 375.53 g/mol. Its IUPAC name is 2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile
PubChem CID19930381
Molecular FormulaC18H33N9
Molecular Weight375.53 g/mol
Exact Mass375.29
IUPAC Name2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile
SMILESN#CCN1CCNCCNCCNCCNCCNCC1(CC#N)CC#N
InChIInChI=1S/C18H33N9/c19-3-1-18(2-4-20)17-26-13-12-24-9-8-22-6-7-23-10-11-25-14-16-27(18)15-5-21/h22-26H,1-2,6-17H2
InChIKeyKIQSUCXYIMIVDM-UHFFFAOYSA-N
XLogP-1.66
TPSA134.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile?
The IUPAC name of 2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile (CID 19930381) is 2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile.
What is the SMILES notation for 2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile?
The canonical SMILES for 2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile is N#CCN1CCNCCNCCNCCNCCNCC1(CC#N)CC#N.
What is the InChIKey of 2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile?
The InChIKey is KIQSUCXYIMIVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N9/c19-3-1-18(2-4-20)17-26-13-12-24-9-8-22-6-7-23-10-11-25-14-16-27(18)15-5-21/h22-26H,1-2,6-17H2.
What are the key properties of 2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile?
2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile has a molecular weight of 375.53 g/mol, XLogP of -1.66, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-bis(cyanomethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetonitrile is sourced from PubChem (CID 19930381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).