1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine

C35H55F3N6 — CID 123611706

IUPAC1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine
SMILESC=CC(=CN(C)C1CCCN(CC(C)CC)CC1)C1=CC=C(N(C)C2=CC(NC(C)NCC(F)(F)F)CC(C)=C2)C(N=C)C1
InChIInChI=1S/C35H55F3N6/c1-9-25(3)22-44-16-11-12-31(15-17-44)42(7)23-28(10-2)29-13-14-34(33(20-29)39-6)43(8)32-19-26(4)18-30(21-32)41-27(5)40-24-35(36,37)38/h10,13-14,19,21,23,25,27,30-31,33,40-41H,2,6,9,11-12,15-18,20,22,24H2,1,3-5,7-8H3
InChIKeyLDEYKWDHZAOASQ-UHFFFAOYSA-N
MW616.86 g/mol
LogP6.79
Rot. Bonds14

About 1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine

1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine (PubChem CID 123611706) has the molecular formula C35H55F3N6 and a molecular weight of 616.86 g/mol. Its IUPAC name is 1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine.

Molecular Properties

Compound Name1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine
PubChem CID123611706
Molecular FormulaC35H55F3N6
Molecular Weight616.86 g/mol
Exact Mass616.44
IUPAC Name1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine
SMILESC=CC(=CN(C)C1CCCN(CC(C)CC)CC1)C1=CC=C(N(C)C2=CC(NC(C)NCC(F)(F)F)CC(C)=C2)C(N=C)C1
InChIInChI=1S/C35H55F3N6/c1-9-25(3)22-44-16-11-12-31(15-17-44)42(7)23-28(10-2)29-13-14-34(33(20-29)39-6)43(8)32-19-26(4)18-30(21-32)41-27(5)40-24-35(36,37)38/h10,13-14,19,21,23,25,27,30-31,33,40-41H,2,6,9,11-12,15-18,20,22,24H2,1,3-5,7-8H3
InChIKeyLDEYKWDHZAOASQ-UHFFFAOYSA-N
XLogP6.79
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.86
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine?
The IUPAC name of 1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine (CID 123611706) is 1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine.
What is the SMILES notation for 1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine?
The canonical SMILES for 1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine is C=CC(=CN(C)C1CCCN(CC(C)CC)CC1)C1=CC=C(N(C)C2=CC(NC(C)NCC(F)(F)F)CC(C)=C2)C(N=C)C1.
What is the InChIKey of 1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine?
The InChIKey is LDEYKWDHZAOASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55F3N6/c1-9-25(3)22-44-16-11-12-31(15-17-44)42(7)23-28(10-2)29-13-14-34(33(20-29)39-6)43(8)32-19-26(4)18-30(21-32)41-27(5)40-24-35(36,37)38/h10,13-14,19,21,23,25,27,30-31,33,40-41H,2,6,9,11-12,15-18,20,22,24H2,1,3-5,7-8H3.
What are the key properties of 1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine?
1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine has a molecular weight of 616.86 g/mol, XLogP of 6.79, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine is sourced from PubChem (CID 123611706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).