(3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine

C24H33FN2 — CID 130243205

IUPAC(3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine
SMILESC=C(/C=C\F)C1=CC(C)=CCC=C1NC(=C)/C(=C/C(C)(C)N(C)C)C(=C)C
InChIInChI=1S/C24H33FN2/c1-17(2)22(16-24(6,7)27(8)9)20(5)26-23-12-10-11-18(3)15-21(23)19(4)13-14-25/h11-16,26H,1,4-5,10H2,2-3,6-9H3/b14-13-,22-16+
InChIKeyVMLHPWBXIKGVRJ-GXZYYBBXSA-N
MW368.54 g/mol
LogP6.13
Rot. Bonds8

About (3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine

(3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine (PubChem CID 130243205) has the molecular formula C24H33FN2 and a molecular weight of 368.54 g/mol. Its IUPAC name is (3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine.

Molecular Properties

Compound Name(3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine
PubChem CID130243205
Molecular FormulaC24H33FN2
Molecular Weight368.54 g/mol
Exact Mass368.26
IUPAC Name(3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine
SMILESC=C(/C=C\F)C1=CC(C)=CCC=C1NC(=C)/C(=C/C(C)(C)N(C)C)C(=C)C
InChIInChI=1S/C24H33FN2/c1-17(2)22(16-24(6,7)27(8)9)20(5)26-23-12-10-11-18(3)15-21(23)19(4)13-14-25/h11-16,26H,1,4-5,10H2,2-3,6-9H3/b14-13-,22-16+
InChIKeyVMLHPWBXIKGVRJ-GXZYYBBXSA-N
XLogP6.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine?
The IUPAC name of (3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine (CID 130243205) is (3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine.
What is the SMILES notation for (3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine?
The canonical SMILES for (3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine is C=C(/C=C\F)C1=CC(C)=CCC=C1NC(=C)/C(=C/C(C)(C)N(C)C)C(=C)C.
What is the InChIKey of (3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine?
The InChIKey is VMLHPWBXIKGVRJ-GXZYYBBXSA-N. The full InChI is InChI=1S/C24H33FN2/c1-17(2)22(16-24(6,7)27(8)9)20(5)26-23-12-10-11-18(3)15-21(23)19(4)13-14-25/h11-16,26H,1,4-5,10H2,2-3,6-9H3/b14-13-,22-16+.
What are the key properties of (3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine?
(3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine has a molecular weight of 368.54 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine is sourced from PubChem (CID 130243205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).