(2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene

C13H27N5 — CID 59529660

IUPAC(2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene
SMILESC[C@H]1CNCCNCCNC[C@H](C)N/C=C\C=N/1
InChIInChI=1S/C13H27N5/c1-12-10-15-8-6-14-7-9-16-11-13(2)18-5-3-4-17-12/h3-5,12-17H,6-11H2,1-2H3/b4-3-,18-5-/t12-,13-/m0/s1
InChIKeyKPEJEUIYWPTJDQ-DTKUMEEZSA-N
MW253.39 g/mol
LogP-0.28
Rot. Bonds

About (2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene

(2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene (PubChem CID 59529660) has the molecular formula C13H27N5 and a molecular weight of 253.39 g/mol. Its IUPAC name is (2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene.

Molecular Properties

Compound Name(2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene
PubChem CID59529660
Molecular FormulaC13H27N5
Molecular Weight253.39 g/mol
Exact Mass253.23
IUPAC Name(2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene
SMILESC[C@H]1CNCCNCCNC[C@H](C)N/C=C\C=N/1
InChIInChI=1S/C13H27N5/c1-12-10-15-8-6-14-7-9-16-11-13(2)18-5-3-4-17-12/h3-5,12-17H,6-11H2,1-2H3/b4-3-,18-5-/t12-,13-/m0/s1
InChIKeyKPEJEUIYWPTJDQ-DTKUMEEZSA-N
XLogP-0.28
TPSA60.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene?
The IUPAC name of (2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene (CID 59529660) is (2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene.
What is the SMILES notation for (2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene?
The canonical SMILES for (2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene is C[C@H]1CNCCNCCNC[C@H](C)N/C=C\C=N/1.
What is the InChIKey of (2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene?
The InChIKey is KPEJEUIYWPTJDQ-DTKUMEEZSA-N. The full InChI is InChI=1S/C13H27N5/c1-12-10-15-8-6-14-7-9-16-11-13(2)18-5-3-4-17-12/h3-5,12-17H,6-11H2,1-2H3/b4-3-,18-5-/t12-,13-/m0/s1.
What are the key properties of (2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene?
(2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene has a molecular weight of 253.39 g/mol, XLogP of -0.28, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,12S,15Z)-2,12-dimethyl-1,4,7,10,13-pentazacyclohexadeca-13,15-diene is sourced from PubChem (CID 59529660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).