(4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine

C26H42N6 — CID 143673685

IUPAC(4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine
SMILESC/C=C1/C=C\C=N\C(N)NC2=CCC=C(N(C)CCN(C)C)C(=C2)CCC/C=C/CNC1
InChIInChI=1S/C26H42N6/c1-5-22-12-11-17-29-26(27)30-24-14-10-15-25(32(4)19-18-31(2)3)23(20-24)13-8-6-7-9-16-28-21-22/h5,7,9,11-12,14-15,17,20,26,28,30H,6,8,10,13,16,18-19,21,27H2,1-4H3/b9-7+,12-11-,22-5-,29-17+
InChIKeyWKRGHPFXZMNVGL-DPIUXWGFSA-N
MW438.66 g/mol
LogP3.31
Rot. Bonds4

About (4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine

(4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine (PubChem CID 143673685) has the molecular formula C26H42N6 and a molecular weight of 438.66 g/mol. Its IUPAC name is (4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine.

Molecular Properties

Compound Name(4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine
PubChem CID143673685
Molecular FormulaC26H42N6
Molecular Weight438.66 g/mol
Exact Mass438.35
IUPAC Name(4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine
SMILESC/C=C1/C=C\C=N\C(N)NC2=CCC=C(N(C)CCN(C)C)C(=C2)CCC/C=C/CNC1
InChIInChI=1S/C26H42N6/c1-5-22-12-11-17-29-26(27)30-24-14-10-15-25(32(4)19-18-31(2)3)23(20-24)13-8-6-7-9-16-28-21-22/h5,7,9,11-12,14-15,17,20,26,28,30H,6,8,10,13,16,18-19,21,27H2,1-4H3/b9-7+,12-11-,22-5-,29-17+
InChIKeyWKRGHPFXZMNVGL-DPIUXWGFSA-N
XLogP3.31
TPSA68.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine with MolForge

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Related Compounds

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(1Z,3Z)-3-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-ethenyl-N'-methyl-N'-[2-(methylamino)ethyl]-1-(methylideneamino)-N-propan-2-ylhexa-1,3-diene-1,6-diamine
CID 134525423
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CID 142562233
6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine
CID 143342506
N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine
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ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine
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(4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine;ethane;molecular hydrogen
CID 143673684
3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine
CID 143682774
N-(2-cyclohepta-1,4,6-trien-1-ylethyl)-N,N'-dimethyl-N'-[1-[(Z)-2-methyliminoethylideneamino]ethenyl]ethane-1,2-diamine;N-[(2Z,4Z)-hepta-2,4-dien-2-yl]methanimine;N-methylethanamine
CID 144147440
(2Z,4Z)-3-N-(3-aminopropyl)-2-N-[2-[ethyl-[1-[(Z)-2-iminoethylideneamino]ethenyl]amino]ethyl]-2-N-methylocta-2,4-diene-2,3-diamine;propane
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2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine
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CID 156421023

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine?
The IUPAC name of (4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine (CID 143673685) is (4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine.
What is the SMILES notation for (4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine?
The canonical SMILES for (4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine is C/C=C1/C=C\C=N\C(N)NC2=CCC=C(N(C)CCN(C)C)C(=C2)CCC/C=C/CNC1.
What is the InChIKey of (4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine?
The InChIKey is WKRGHPFXZMNVGL-DPIUXWGFSA-N. The full InChI is InChI=1S/C26H42N6/c1-5-22-12-11-17-29-26(27)30-24-14-10-15-25(32(4)19-18-31(2)3)23(20-24)13-8-6-7-9-16-28-21-22/h5,7,9,11-12,14-15,17,20,26,28,30H,6,8,10,13,16,18-19,21,27H2,1-4H3/b9-7+,12-11-,22-5-,29-17+.
What are the key properties of (4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine?
(4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine has a molecular weight of 438.66 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine is sourced from PubChem (CID 143673685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).