(7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine

C22H32FN3 — CID 139323986

IUPAC(7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine
SMILESC=C(CCC(=N/C)/C(/C=C\C)=N/C)NCC(C)(C)C1=CC=C(F)C=CC1
InChIInChI=1S/C22H32FN3/c1-7-9-20(24-5)21(25-6)15-12-17(2)26-16-22(3,4)18-10-8-11-19(23)14-13-18/h7-9,11,13-14,26H,2,10,12,15-16H2,1,3-6H3/b9-7-,24-20+,25-21-
InChIKeyMXNBWBXNUBCCQT-NEXHWDOMSA-N
MW357.52 g/mol
LogP5.35
Rot. Bonds9

About (7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine

(7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine (PubChem CID 139323986) has the molecular formula C22H32FN3 and a molecular weight of 357.52 g/mol. Its IUPAC name is (7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine.

Molecular Properties

Compound Name(7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine
PubChem CID139323986
Molecular FormulaC22H32FN3
Molecular Weight357.52 g/mol
Exact Mass357.26
IUPAC Name(7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine
SMILESC=C(CCC(=N/C)/C(/C=C\C)=N/C)NCC(C)(C)C1=CC=C(F)C=CC1
InChIInChI=1S/C22H32FN3/c1-7-9-20(24-5)21(25-6)15-12-17(2)26-16-22(3,4)18-10-8-11-19(23)14-13-18/h7-9,11,13-14,26H,2,10,12,15-16H2,1,3-6H3/b9-7-,24-20+,25-21-
InChIKeyMXNBWBXNUBCCQT-NEXHWDOMSA-N
XLogP5.35
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine?
The IUPAC name of (7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine (CID 139323986) is (7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine.
What is the SMILES notation for (7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine?
The canonical SMILES for (7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine is C=C(CCC(=N/C)/C(/C=C\C)=N/C)NCC(C)(C)C1=CC=C(F)C=CC1.
What is the InChIKey of (7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine?
The InChIKey is MXNBWBXNUBCCQT-NEXHWDOMSA-N. The full InChI is InChI=1S/C22H32FN3/c1-7-9-20(24-5)21(25-6)15-12-17(2)26-16-22(3,4)18-10-8-11-19(23)14-13-18/h7-9,11,13-14,26H,2,10,12,15-16H2,1,3-6H3/b9-7-,24-20+,25-21-.
What are the key properties of (7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine?
(7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine has a molecular weight of 357.52 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine is sourced from PubChem (CID 139323986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).