(3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine

C28H43N7 — CID 134525541

IUPAC(3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine
SMILESC=C1NC(C)=CC(C)=C1CNC/C(=C/C(=NNC(C)C)c1cccc(CN(C)NC)c1)C(=C)CN
InChIInChI=1S/C28H43N7/c1-19(2)33-34-28(25-11-9-10-24(13-25)18-35(8)30-7)14-26(21(4)15-29)16-31-17-27-20(3)12-22(5)32-23(27)6/h9-14,19,30-33H,4,6,15-18,29H2,1-3,5,7-8H3/b26-14-,34-28?
InChIKeyUVOCYCHSEZVKFS-WFKAUJFHSA-N
MW477.70 g/mol
LogP3.32
Rot. Bonds13

About (3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine

(3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine (PubChem CID 134525541) has the molecular formula C28H43N7 and a molecular weight of 477.70 g/mol. Its IUPAC name is (3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine.

Molecular Properties

Compound Name(3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine
PubChem CID134525541
Molecular FormulaC28H43N7
Molecular Weight477.70 g/mol
Exact Mass477.36
IUPAC Name(3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine
SMILESC=C1NC(C)=CC(C)=C1CNC/C(=C/C(=NNC(C)C)c1cccc(CN(C)NC)c1)C(=C)CN
InChIInChI=1S/C28H43N7/c1-19(2)33-34-28(25-11-9-10-24(13-25)18-35(8)30-7)14-26(21(4)15-29)16-31-17-27-20(3)12-22(5)32-23(27)6/h9-14,19,30-33H,4,6,15-18,29H2,1-3,5,7-8H3/b26-14-,34-28?
InChIKeyUVOCYCHSEZVKFS-WFKAUJFHSA-N
XLogP3.32
TPSA89.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine?
The IUPAC name of (3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine (CID 134525541) is (3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine.
What is the SMILES notation for (3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine?
The canonical SMILES for (3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine is C=C1NC(C)=CC(C)=C1CNC/C(=C/C(=NNC(C)C)c1cccc(CN(C)NC)c1)C(=C)CN.
What is the InChIKey of (3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine?
The InChIKey is UVOCYCHSEZVKFS-WFKAUJFHSA-N. The full InChI is InChI=1S/C28H43N7/c1-19(2)33-34-28(25-11-9-10-24(13-25)18-35(8)30-7)14-26(21(4)15-29)16-31-17-27-20(3)12-22(5)32-23(27)6/h9-14,19,30-33H,4,6,15-18,29H2,1-3,5,7-8H3/b26-14-,34-28?.
What are the key properties of (3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine?
(3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine has a molecular weight of 477.70 g/mol, XLogP of 3.32, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine is sourced from PubChem (CID 134525541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).