(1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane

C14H30N4 — CID 15872638

IUPAC(1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane
SMILESC1CNCCNCCCN[C@H]2CCCC[C@@H]2NC1
InChIInChI=1S/C14H30N4/c1-2-6-14-13(5-1)17-9-3-7-15-11-12-16-8-4-10-18-14/h13-18H,1-12H2/t13-,14-/m0/s1
InChIKeyMZEILKSHDNHCRC-KBPBESRZSA-N
MW254.42 g/mol
LogP0.45
Rot. Bonds

About (1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane

(1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane (PubChem CID 15872638) has the molecular formula C14H30N4 and a molecular weight of 254.42 g/mol. Its IUPAC name is (1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane.

Molecular Properties

Compound Name(1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane
PubChem CID15872638
Molecular FormulaC14H30N4
Molecular Weight254.42 g/mol
Exact Mass254.25
IUPAC Name(1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane
SMILESC1CNCCNCCCN[C@H]2CCCC[C@@H]2NC1
InChIInChI=1S/C14H30N4/c1-2-6-14-13(5-1)17-9-3-7-15-11-12-16-8-4-10-18-14/h13-18H,1-12H2/t13-,14-/m0/s1
InChIKeyMZEILKSHDNHCRC-KBPBESRZSA-N
XLogP0.45
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
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Frequently Asked Questions

What is the IUPAC name of (1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane?
The IUPAC name of (1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane (CID 15872638) is (1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane.
What is the SMILES notation for (1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane?
The canonical SMILES for (1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane is C1CNCCNCCCN[C@H]2CCCC[C@@H]2NC1.
What is the InChIKey of (1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane?
The InChIKey is MZEILKSHDNHCRC-KBPBESRZSA-N. The full InChI is InChI=1S/C14H30N4/c1-2-6-14-13(5-1)17-9-3-7-15-11-12-16-8-4-10-18-14/h13-18H,1-12H2/t13-,14-/m0/s1.
What are the key properties of (1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane?
(1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane has a molecular weight of 254.42 g/mol, XLogP of 0.45, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane is sourced from PubChem (CID 15872638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).