(E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide

C27H45N3 — CID 123824883

IUPAC(E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide
SMILESC=C(C)C/C=C\C(=C)/N=C(\C=C(/C)CCCN)N(CCC)CC(=CC=CC)C(C)C
InChIInChI=1S/C27H45N3/c1-9-11-17-26(23(5)6)21-30(19-10-2)27(20-24(7)15-13-18-28)29-25(8)16-12-14-22(3)4/h9,11-12,16-17,20,23H,3,8,10,13-15,18-19,21,28H2,1-2,4-7H3/b11-9?,16-12-,24-20+,26-17?,29-27-
InChIKeyDDSZUYFHBWXHCE-VQRDYYNQSA-N
MW411.68 g/mol
LogP6.98
Rot. Bonds14

About (E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide

(E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide (PubChem CID 123824883) has the molecular formula C27H45N3 and a molecular weight of 411.68 g/mol. Its IUPAC name is (E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide.

Molecular Properties

Compound Name(E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide
PubChem CID123824883
Molecular FormulaC27H45N3
Molecular Weight411.68 g/mol
Exact Mass411.36
IUPAC Name(E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide
SMILESC=C(C)C/C=C\C(=C)/N=C(\C=C(/C)CCCN)N(CCC)CC(=CC=CC)C(C)C
InChIInChI=1S/C27H45N3/c1-9-11-17-26(23(5)6)21-30(19-10-2)27(20-24(7)15-13-18-28)29-25(8)16-12-14-22(3)4/h9,11-12,16-17,20,23H,3,8,10,13-15,18-19,21,28H2,1-2,4-7H3/b11-9?,16-12-,24-20+,26-17?,29-27-
InChIKeyDDSZUYFHBWXHCE-VQRDYYNQSA-N
XLogP6.98
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.68
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide with MolForge

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Related Compounds

(2E)-N'-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)-4-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,5-dienimidamide
CID 90813969
N-[(3Z)-3-(aminomethyl)penta-1,3-dien-2-yl]-N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propyl]pentanimidamide
CID 123483519
4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine
CID 131969119
(3S,4E,6Z)-3-(but-1-en-2-ylamino)-N-[(3Z,7Z)-deca-3,7-dien-2-yl]-N',4-dimethylnona-4,6-dienimidamide
CID 134270356
N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide
CID 138648643
2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene
CID 142511349
Methane;1-[3-methyl-6-[4-(2-methylpropyl)piperidin-1-yl]-2,3-dihydropyridin-4-yl]ethenamine;molecular hydrogen
CID 142583905
N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine
CID 143419223
(2Z,5Z)-N'-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienyl]-2-(1-aminoprop-2-enylidene)-3,4-dimethylidene-N-prop-1-en-2-ylocta-5,7-dienimidamide
CID 144148744
N-[2-[[(2Z,4Z)-3-[[(Z,2E)-2-(aminomethylidene)pent-3-enyl]amino]-6-methylocta-2,4-dien-2-yl]-methylamino]ethyl]-N'-[(Z)-1-aminoprop-1-en-2-yl]-N-methylpropanimidamide
CID 144222133
N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide
CID 145297840
N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene
CID 145481642

Frequently Asked Questions

What is the IUPAC name of (E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide?
The IUPAC name of (E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide (CID 123824883) is (E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide.
What is the SMILES notation for (E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide?
The canonical SMILES for (E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide is C=C(C)C/C=C\C(=C)/N=C(\C=C(/C)CCCN)N(CCC)CC(=CC=CC)C(C)C.
What is the InChIKey of (E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide?
The InChIKey is DDSZUYFHBWXHCE-VQRDYYNQSA-N. The full InChI is InChI=1S/C27H45N3/c1-9-11-17-26(23(5)6)21-30(19-10-2)27(20-24(7)15-13-18-28)29-25(8)16-12-14-22(3)4/h9,11-12,16-17,20,23H,3,8,10,13-15,18-19,21,28H2,1-2,4-7H3/b11-9?,16-12-,24-20+,26-17?,29-27-.
What are the key properties of (E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide?
(E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide has a molecular weight of 411.68 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide is sourced from PubChem (CID 123824883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).