N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine

C45H65N — CID 88933554

IUPACN-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine
SMILESC=CC(CCCCC)C(=C)/C=C\C(=C/C)C1CCC(C(C)C/C=C(CNC2C=CC=CC2)/C(=C/C)CC(C)CC)=C2C=CC=CC21
InChIInChI=1S/C45H65N/c1-9-14-16-21-37(11-3)35(7)26-28-38(12-4)43-31-30-42(44-24-19-20-25-45(43)44)36(8)27-29-40(39(13-5)32-34(6)10-2)33-46-41-22-17-15-18-23-41/h11-13,15,17-20,22,24-26,28-29,34,36-37,41,43,45-46H,3,7,9-10,14,16,21,23,27,30-33H2,1-2,4-6,8H3/b28-26-,38-12+,39-13+,40-29+
InChIKeyDMVXSQUQLOXIQN-ZCUYOTGWSA-N
MW620.02 g/mol
LogP12.69
Rot. Bonds19

About N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine

N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine (PubChem CID 88933554) has the molecular formula C45H65N and a molecular weight of 620.02 g/mol. Its IUPAC name is N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine
PubChem CID88933554
Molecular FormulaC45H65N
Molecular Weight620.02 g/mol
Exact Mass619.51
IUPAC NameN-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine
SMILESC=CC(CCCCC)C(=C)/C=C\C(=C/C)C1CCC(C(C)C/C=C(CNC2C=CC=CC2)/C(=C/C)CC(C)CC)=C2C=CC=CC21
InChIInChI=1S/C45H65N/c1-9-14-16-21-37(11-3)35(7)26-28-38(12-4)43-31-30-42(44-24-19-20-25-45(43)44)36(8)27-29-40(39(13-5)32-34(6)10-2)33-46-41-22-17-15-18-23-41/h11-13,15,17-20,22,24-26,28-29,34,36-37,41,43,45-46H,3,7,9-10,14,16,21,23,27,30-33H2,1-2,4-6,8H3/b28-26-,38-12+,39-13+,40-29+
InChIKeyDMVXSQUQLOXIQN-ZCUYOTGWSA-N
XLogP12.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.02
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine (CID 88933554) is N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine is C=CC(CCCCC)C(=C)/C=C\C(=C/C)C1CCC(C(C)C/C=C(CNC2C=CC=CC2)/C(=C/C)CC(C)CC)=C2C=CC=CC21.
What is the InChIKey of N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine?
The InChIKey is DMVXSQUQLOXIQN-ZCUYOTGWSA-N. The full InChI is InChI=1S/C45H65N/c1-9-14-16-21-37(11-3)35(7)26-28-38(12-4)43-31-30-42(44-24-19-20-25-45(43)44)36(8)27-29-40(39(13-5)32-34(6)10-2)33-46-41-22-17-15-18-23-41/h11-13,15,17-20,22,24-26,28-29,34,36-37,41,43,45-46H,3,7,9-10,14,16,21,23,27,30-33H2,1-2,4-6,8H3/b28-26-,38-12+,39-13+,40-29+.
What are the key properties of N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine?
N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine has a molecular weight of 620.02 g/mol, XLogP of 12.69, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,3E)-2-[3-[4-[(2E,4Z)-7-ethenyl-6-methylidenedodeca-2,4-dien-3-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-ethylidene-5-methylheptyl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 88933554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).