(4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine

C34H45F4N3 — CID 176539760

IUPAC(4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine
SMILESC=C=C(N/C=C(/C=C(\C=C)C(F)(F)F)C(=C)/C=C(/F)N=CC)/C(CC/C=C(C)\C=C/CC)=C(/C=C)N(C)CCCC
InChIInChI=1S/C34H45F4N3/c1-10-16-19-26(7)20-18-21-30(32(14-5)41(9)22-17-11-2)31(13-4)40-25-28(24-29(12-3)34(36,37)38)27(8)23-33(35)39-15-6/h12,14-16,19-20,23-25,40H,3-5,8,10-11,17-18,21-22H2,1-2,6-7,9H3/b19-16-,26-20-,28-25-,29-24+,32-30-,33-23-,39-15?
InChIKeyKXAAFIWSEHSRKF-QFVBHHFOSA-N
MW571.75 g/mol
LogP10.13
Rot. Bonds18

About (4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine

(4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine (PubChem CID 176539760) has the molecular formula C34H45F4N3 and a molecular weight of 571.75 g/mol. Its IUPAC name is (4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine.

Molecular Properties

Compound Name(4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine
PubChem CID176539760
Molecular FormulaC34H45F4N3
Molecular Weight571.75 g/mol
Exact Mass571.35
IUPAC Name(4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine
SMILESC=C=C(N/C=C(/C=C(\C=C)C(F)(F)F)C(=C)/C=C(/F)N=CC)/C(CC/C=C(C)\C=C/CC)=C(/C=C)N(C)CCCC
InChIInChI=1S/C34H45F4N3/c1-10-16-19-26(7)20-18-21-30(32(14-5)41(9)22-17-11-2)31(13-4)40-25-28(24-29(12-3)34(36,37)38)27(8)23-33(35)39-15-6/h12,14-16,19-20,23-25,40H,3-5,8,10-11,17-18,21-22H2,1-2,6-7,9H3/b19-16-,26-20-,28-25-,29-24+,32-30-,33-23-,39-15?
InChIKeyKXAAFIWSEHSRKF-QFVBHHFOSA-N
XLogP10.13
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine?
The IUPAC name of (4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine (CID 176539760) is (4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine.
What is the SMILES notation for (4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine?
The canonical SMILES for (4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine is C=C=C(N/C=C(/C=C(\C=C)C(F)(F)F)C(=C)/C=C(/F)N=CC)/C(CC/C=C(C)\C=C/CC)=C(/C=C)N(C)CCCC.
What is the InChIKey of (4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine?
The InChIKey is KXAAFIWSEHSRKF-QFVBHHFOSA-N. The full InChI is InChI=1S/C34H45F4N3/c1-10-16-19-26(7)20-18-21-30(32(14-5)41(9)22-17-11-2)31(13-4)40-25-28(24-29(12-3)34(36,37)38)27(8)23-33(35)39-15-6/h12,14-16,19-20,23-25,40H,3-5,8,10-11,17-18,21-22H2,1-2,6-7,9H3/b19-16-,26-20-,28-25-,29-24+,32-30-,33-23-,39-15?.
What are the key properties of (4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine?
(4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine has a molecular weight of 571.75 g/mol, XLogP of 10.13, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine is sourced from PubChem (CID 176539760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).