(4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine

C18H35N5 — CID 89132972

IUPAC(4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine
SMILESC=CC(C)/C(N)=C\C=C(/C)CC1CNCCNCCNCCN1
InChIInChI=1S/C18H35N5/c1-4-16(3)18(19)6-5-15(2)13-17-14-22-10-9-20-7-8-21-11-12-23-17/h4-6,16-17,20-23H,1,7-14,19H2,2-3H3/b15-5+,18-6+
InChIKeyPQSJJCHREHHEKG-JYPFYAOYSA-N
MW321.51 g/mol
LogP0.73
Rot. Bonds5

About (4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine

(4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine (PubChem CID 89132972) has the molecular formula C18H35N5 and a molecular weight of 321.51 g/mol. Its IUPAC name is (4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine.

Molecular Properties

Compound Name(4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine
PubChem CID89132972
Molecular FormulaC18H35N5
Molecular Weight321.51 g/mol
Exact Mass321.29
IUPAC Name(4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine
SMILESC=CC(C)/C(N)=C\C=C(/C)CC1CNCCNCCNCCN1
InChIInChI=1S/C18H35N5/c1-4-16(3)18(19)6-5-15(2)13-17-14-22-10-9-20-7-8-21-11-12-23-17/h4-6,16-17,20-23H,1,7-14,19H2,2-3H3/b15-5+,18-6+
InChIKeyPQSJJCHREHHEKG-JYPFYAOYSA-N
XLogP0.73
TPSA74.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine?
The IUPAC name of (4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine (CID 89132972) is (4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine.
What is the SMILES notation for (4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine?
The canonical SMILES for (4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine is C=CC(C)/C(N)=C\C=C(/C)CC1CNCCNCCNCCN1.
What is the InChIKey of (4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine?
The InChIKey is PQSJJCHREHHEKG-JYPFYAOYSA-N. The full InChI is InChI=1S/C18H35N5/c1-4-16(3)18(19)6-5-15(2)13-17-14-22-10-9-20-7-8-21-11-12-23-17/h4-6,16-17,20-23H,1,7-14,19H2,2-3H3/b15-5+,18-6+.
What are the key properties of (4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine?
(4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine has a molecular weight of 321.51 g/mol, XLogP of 0.73, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-3,7-dimethyl-8-(1,4,7,10-tetrazacyclododec-2-yl)octa-1,4,6-trien-4-amine is sourced from PubChem (CID 89132972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).