(2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine

C29H45N3 — CID 138711146

IUPAC(2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine
SMILESC=C1/C=C\C/C=C\CCCCN(C(/C=C(\C)NC)=C/C=C(\C)C(=C)C2CCN(C)CC2)C1
InChIInChI=1S/C29H45N3/c1-24-14-12-10-8-7-9-11-13-19-32(23-24)29(22-26(3)30-5)16-15-25(2)27(4)28-17-20-31(6)21-18-28/h7-8,12,14-16,22,28,30H,1,4,9-11,13,17-21,23H2,2-3,5-6H3/b8-7-,14-12-,25-15+,26-22+,29-16+
InChIKeyOZYNDBOMHNKIMN-ZFPWTYLBSA-N
MW435.70 g/mol
LogP6.38
Rot. Bonds6

About (2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine

(2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine (PubChem CID 138711146) has the molecular formula C29H45N3 and a molecular weight of 435.70 g/mol. Its IUPAC name is (2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine.

Molecular Properties

Compound Name(2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine
PubChem CID138711146
Molecular FormulaC29H45N3
Molecular Weight435.70 g/mol
Exact Mass435.36
IUPAC Name(2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine
SMILESC=C1/C=C\C/C=C\CCCCN(C(/C=C(\C)NC)=C/C=C(\C)C(=C)C2CCN(C)CC2)C1
InChIInChI=1S/C29H45N3/c1-24-14-12-10-8-7-9-11-13-19-32(23-24)29(22-26(3)30-5)16-15-25(2)27(4)28-17-20-31(6)21-18-28/h7-8,12,14-16,22,28,30H,1,4,9-11,13,17-21,23H2,2-3,5-6H3/b8-7-,14-12-,25-15+,26-22+,29-16+
InChIKeyOZYNDBOMHNKIMN-ZFPWTYLBSA-N
XLogP6.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine?
The IUPAC name of (2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine (CID 138711146) is (2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine.
What is the SMILES notation for (2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine?
The canonical SMILES for (2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine is C=C1/C=C\C/C=C\CCCCN(C(/C=C(\C)NC)=C/C=C(\C)C(=C)C2CCN(C)CC2)C1.
What is the InChIKey of (2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine?
The InChIKey is OZYNDBOMHNKIMN-ZFPWTYLBSA-N. The full InChI is InChI=1S/C29H45N3/c1-24-14-12-10-8-7-9-11-13-19-32(23-24)29(22-26(3)30-5)16-15-25(2)27(4)28-17-20-31(6)21-18-28/h7-8,12,14-16,22,28,30H,1,4,9-11,13,17-21,23H2,2-3,5-6H3/b8-7-,14-12-,25-15+,26-22+,29-16+.
What are the key properties of (2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine?
(2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine has a molecular weight of 435.70 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine is sourced from PubChem (CID 138711146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).