(E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine

C29H45F2N3 — CID 170175870

IUPAC(E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine
SMILESC=N/C=C\C=C(CCC)\C(=C\C(=C/N=C)CCC)CCC(CCNC)CC(C)/C(F)=C\C(=C)F
InChIInChI=1S/C29H45F2N3/c1-8-11-26(22-34-7)21-28(27(12-9-2)13-10-17-32-5)15-14-25(16-18-33-6)19-23(3)29(31)20-24(4)30/h10,13,17,20-23,25,33H,4-5,7-9,11-12,14-16,18-19H2,1-3,6H3/b17-10-,26-22-,27-13+,28-21+,29-20+
InChIKeyOVDCIGYJEQLRRZ-WWFVNKJFSA-N
MW473.70 g/mol
LogP8.61
Rot. Bonds19

About (E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine

(E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine (PubChem CID 170175870) has the molecular formula C29H45F2N3 and a molecular weight of 473.70 g/mol. Its IUPAC name is (E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine.

Molecular Properties

Compound Name(E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine
PubChem CID170175870
Molecular FormulaC29H45F2N3
Molecular Weight473.70 g/mol
Exact Mass473.36
IUPAC Name(E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine
SMILESC=N/C=C\C=C(CCC)\C(=C\C(=C/N=C)CCC)CCC(CCNC)CC(C)/C(F)=C\C(=C)F
InChIInChI=1S/C29H45F2N3/c1-8-11-26(22-34-7)21-28(27(12-9-2)13-10-17-32-5)15-14-25(16-18-33-6)19-23(3)29(31)20-24(4)30/h10,13,17,20-23,25,33H,4-5,7-9,11-12,14-16,18-19H2,1-3,6H3/b17-10-,26-22-,27-13+,28-21+,29-20+
InChIKeyOVDCIGYJEQLRRZ-WWFVNKJFSA-N
XLogP8.61
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine?
The IUPAC name of (E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine (CID 170175870) is (E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine.
What is the SMILES notation for (E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine?
The canonical SMILES for (E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine is C=N/C=C\C=C(CCC)\C(=C\C(=C/N=C)CCC)CCC(CCNC)CC(C)/C(F)=C\C(=C)F.
What is the InChIKey of (E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine?
The InChIKey is OVDCIGYJEQLRRZ-WWFVNKJFSA-N. The full InChI is InChI=1S/C29H45F2N3/c1-8-11-26(22-34-7)21-28(27(12-9-2)13-10-17-32-5)15-14-25(16-18-33-6)19-23(3)29(31)20-24(4)30/h10,13,17,20-23,25,33H,4-5,7-9,11-12,14-16,18-19H2,1-3,6H3/b17-10-,26-22-,27-13+,28-21+,29-20+.
What are the key properties of (E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine?
(E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine has a molecular weight of 473.70 g/mol, XLogP of 8.61, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine is sourced from PubChem (CID 170175870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).