(2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine

C21H30FN — CID 134594022

IUPAC(2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine
SMILESC=C/C(CNCC)=C(C)\C=C(CC1CC1)\C(/C=C\C)=C\C=C\F
InChIInChI=1S/C21H30FN/c1-5-9-20(10-8-13-22)21(15-18-11-12-18)14-17(4)19(6-2)16-23-7-3/h5-6,8-10,13-14,18,23H,2,7,11-12,15-16H2,1,3-4H3/b9-5-,13-8+,19-17+,20-10+,21-14+
InChIKeyHNHZPEGEJZHWEX-WISWUDSJSA-N
MW315.48 g/mol
LogP5.81
Rot. Bonds10

About (2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine

(2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine (PubChem CID 134594022) has the molecular formula C21H30FN and a molecular weight of 315.48 g/mol. Its IUPAC name is (2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine.

Molecular Properties

Compound Name(2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine
PubChem CID134594022
Molecular FormulaC21H30FN
Molecular Weight315.48 g/mol
Exact Mass315.24
IUPAC Name(2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine
SMILESC=C/C(CNCC)=C(C)\C=C(CC1CC1)\C(/C=C\C)=C\C=C\F
InChIInChI=1S/C21H30FN/c1-5-9-20(10-8-13-22)21(15-18-11-12-18)14-17(4)19(6-2)16-23-7-3/h5-6,8-10,13-14,18,23H,2,7,11-12,15-16H2,1,3-4H3/b9-5-,13-8+,19-17+,20-10+,21-14+
InChIKeyHNHZPEGEJZHWEX-WISWUDSJSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.48
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine?
The IUPAC name of (2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine (CID 134594022) is (2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine.
What is the SMILES notation for (2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine?
The canonical SMILES for (2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine is C=C/C(CNCC)=C(C)\C=C(CC1CC1)\C(/C=C\C)=C\C=C\F.
What is the InChIKey of (2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine?
The InChIKey is HNHZPEGEJZHWEX-WISWUDSJSA-N. The full InChI is InChI=1S/C21H30FN/c1-5-9-20(10-8-13-22)21(15-18-11-12-18)14-17(4)19(6-2)16-23-7-3/h5-6,8-10,13-14,18,23H,2,7,11-12,15-16H2,1,3-4H3/b9-5-,13-8+,19-17+,20-10+,21-14+.
What are the key properties of (2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine?
(2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine has a molecular weight of 315.48 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-5-(cyclopropylmethyl)-2-ethenyl-N-ethyl-9-fluoro-3-methyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-1-amine is sourced from PubChem (CID 134594022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).