trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane

C12H29N5 — CID 10893941

IUPACtrans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane
SMILESC[C@@H]1NCCNCCNCCNCCN[C@H]1C
InChIInChI=1S/C12H29N5/c1-11-12(2)17-10-8-15-6-4-13-3-5-14-7-9-16-11/h11-17H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyDIRJSUDUNBSTPL-RYUDHWBXSA-N
MW243.40 g/mol
LogP-1.27
Rot. Bonds

About trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane

trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane (PubChem CID 10893941) has the molecular formula C12H29N5 and a molecular weight of 243.40 g/mol. Its IUPAC name is trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane.

Molecular Properties

Compound Nametrans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane
PubChem CID10893941
Molecular FormulaC12H29N5
Molecular Weight243.40 g/mol
Exact Mass243.24
IUPAC Nametrans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane
SMILESC[C@@H]1NCCNCCNCCNCCN[C@H]1C
InChIInChI=1S/C12H29N5/c1-11-12(2)17-10-8-15-6-4-13-3-5-14-7-9-16-11/h11-17H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyDIRJSUDUNBSTPL-RYUDHWBXSA-N
XLogP-1.27
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane?
The IUPAC name of trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane (CID 10893941) is trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane.
What is the SMILES notation for trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane?
The canonical SMILES for trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane is C[C@@H]1NCCNCCNCCNCCN[C@H]1C.
What is the InChIKey of trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane?
The InChIKey is DIRJSUDUNBSTPL-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H29N5/c1-11-12(2)17-10-8-15-6-4-13-3-5-14-7-9-16-11/h11-17H,3-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane?
trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane has a molecular weight of 243.40 g/mol, XLogP of -1.27, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane is sourced from PubChem (CID 10893941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).