butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine

C21H42N2 — CID 177223307

IUPACbutane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine
SMILESC/C=C(\C=C/C(=C/CC)N1CCCCC1)NC.CC.CCCC
InChIInChI=1S/C15H26N2.C4H10.C2H6/c1-4-9-15(11-10-14(5-2)16-3)17-12-7-6-8-13-17;1-3-4-2;1-2/h5,9-11,16H,4,6-8,12-13H2,1-3H3;3-4H2,1-2H3;1-2H3/b11-10-,14-5+,15-9-;;
InChIKeyXXXNJBURVSXRND-YRXXMHRHSA-N
MW322.58 g/mol
LogP6.28
Rot. Bonds6

About butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine

butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine (PubChem CID 177223307) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine.

Molecular Properties

Compound Namebutane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine
PubChem CID177223307
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC Namebutane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine
SMILESC/C=C(\C=C/C(=C/CC)N1CCCCC1)NC.CC.CCCC
InChIInChI=1S/C15H26N2.C4H10.C2H6/c1-4-9-15(11-10-14(5-2)16-3)17-12-7-6-8-13-17;1-3-4-2;1-2/h5,9-11,16H,4,6-8,12-13H2,1-3H3;3-4H2,1-2H3;1-2H3/b11-10-,14-5+,15-9-;;
InChIKeyXXXNJBURVSXRND-YRXXMHRHSA-N
XLogP6.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine?
The IUPAC name of butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine (CID 177223307) is butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine.
What is the SMILES notation for butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine?
The canonical SMILES for butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine is C/C=C(\C=C/C(=C/CC)N1CCCCC1)NC.CC.CCCC.
What is the InChIKey of butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine?
The InChIKey is XXXNJBURVSXRND-YRXXMHRHSA-N. The full InChI is InChI=1S/C15H26N2.C4H10.C2H6/c1-4-9-15(11-10-14(5-2)16-3)17-12-7-6-8-13-17;1-3-4-2;1-2/h5,9-11,16H,4,6-8,12-13H2,1-3H3;3-4H2,1-2H3;1-2H3/b11-10-,14-5+,15-9-;;.
What are the key properties of butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine?
butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine has a molecular weight of 322.58 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(2E,4Z,6Z)-N-methyl-6-piperidin-1-ylnona-2,4,6-trien-3-amine is sourced from PubChem (CID 177223307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).