4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide

C27H33N3 — CID 174175150

IUPAC4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide
SMILESC=Cc1ccc(/C(CCC)=N/C(=C/C)/C(C)=C\C)c2c(C=C)ccc(/C(N)=N/C)c12
InChIInChI=1S/C27H33N3/c1-8-13-24(30-23(12-5)18(6)9-2)21-16-14-20(11-4)26-22(27(28)29-7)17-15-19(10-3)25(21)26/h9-12,14-17H,3-4,8,13H2,1-2,5-7H3,(H2,28,29)/b18-9-,23-12+,30-24+
InChIKeyCTGQOXJRAZFSIO-SUDUYTTCSA-N
MW399.58 g/mol
LogP6.92
Rot. Bonds8

About 4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide

4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide (PubChem CID 174175150) has the molecular formula C27H33N3 and a molecular weight of 399.58 g/mol. Its IUPAC name is 4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide.

Molecular Properties

Compound Name4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide
PubChem CID174175150
Molecular FormulaC27H33N3
Molecular Weight399.58 g/mol
Exact Mass399.27
IUPAC Name4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide
SMILESC=Cc1ccc(/C(CCC)=N/C(=C/C)/C(C)=C\C)c2c(C=C)ccc(/C(N)=N/C)c12
InChIInChI=1S/C27H33N3/c1-8-13-24(30-23(12-5)18(6)9-2)21-16-14-20(11-4)26-22(27(28)29-7)17-15-19(10-3)25(21)26/h9-12,14-17H,3-4,8,13H2,1-2,5-7H3,(H2,28,29)/b18-9-,23-12+,30-24+
InChIKeyCTGQOXJRAZFSIO-SUDUYTTCSA-N
XLogP6.92
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.92
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide?
The IUPAC name of 4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide (CID 174175150) is 4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide.
What is the SMILES notation for 4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide?
The canonical SMILES for 4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide is C=Cc1ccc(/C(CCC)=N/C(=C/C)/C(C)=C\C)c2c(C=C)ccc(/C(N)=N/C)c12.
What is the InChIKey of 4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide?
The InChIKey is CTGQOXJRAZFSIO-SUDUYTTCSA-N. The full InChI is InChI=1S/C27H33N3/c1-8-13-24(30-23(12-5)18(6)9-2)21-16-14-20(11-4)26-22(27(28)29-7)17-15-19(10-3)25(21)26/h9-12,14-17H,3-4,8,13H2,1-2,5-7H3,(H2,28,29)/b18-9-,23-12+,30-24+.
What are the key properties of 4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide?
4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide has a molecular weight of 399.58 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(ethenyl)-N'-methyl-5-[N-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-C-propylcarbonimidoyl]naphthalene-1-carboximidamide is sourced from PubChem (CID 174175150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).